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<article article-type="research-article" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:oasis="http://www.niso.org/standards/z39-96/ns/oasis-exchange/table"><front><journal-meta><journal-id journal-id-type="publisher-id">PRD</journal-id><journal-id journal-id-type="coden">PRVDAQ</journal-id><journal-title-group><journal-title>Physical Review D</journal-title><abbrev-journal-title>Phys. Rev. D</abbrev-journal-title></journal-title-group><issn pub-type="ppub">2470-0010</issn><issn pub-type="epub">2470-0029</issn><publisher><publisher-name>American Physical Society</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.1103/PhysRevD.98.054518</article-id><article-categories><subj-group subj-group-type="toc-major"><subject>ARTICLES</subject></subj-group><subj-group subj-group-type="toc-minor"><subject>Lattice field theories, lattice QCD</subject></subj-group></article-categories><title-group><article-title>Simulating twisted mass fermions at physical light, strange, and charm quark masses</article-title><alt-title alt-title-type="running-title">SIMULATING TWISTED MASS FERMIONS AT PHYSICAL …</alt-title><alt-title alt-title-type="running-author">CONSTANTIA ALEXANDROU <italic>et al.</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Alexandrou</surname><given-names>Constantia</given-names></name><xref ref-type="aff" rid="a1 a2"><sup>1,2</sup></xref></contrib><contrib contrib-type="author"><name><surname>Bacchio</surname><given-names>Simone</given-names></name><xref ref-type="aff" rid="a1 a3"><sup>1,3</sup></xref></contrib><contrib contrib-type="author"><name><surname>Charalambous</surname><given-names>Panagiotis</given-names></name><xref ref-type="aff" rid="a2"><sup>2</sup></xref></contrib><contrib contrib-type="author"><name><surname>Dimopoulos</surname><given-names>Petros</given-names></name><xref ref-type="aff" rid="a4 a5"><sup>4,5</sup></xref></contrib><contrib contrib-type="author"><name><surname>Finkenrath</surname><given-names>Jacob</given-names></name><xref ref-type="aff" rid="a2"><sup>2</sup></xref></contrib><contrib contrib-type="author"><name><surname>Frezzotti</surname><given-names>Roberto</given-names></name><xref ref-type="aff" rid="a4"><sup>4</sup></xref></contrib><contrib contrib-type="author"><name><surname>Hadjiyiannakou</surname><given-names>Kyriakos</given-names></name><xref ref-type="aff" rid="a2"><sup>2</sup></xref></contrib><contrib contrib-type="author"><name><surname>Jansen</surname><given-names>Karl</given-names></name><xref ref-type="aff" rid="a6"><sup>6</sup></xref></contrib><contrib contrib-type="author"><name><surname>Koutsou</surname><given-names>Giannis</given-names></name><xref ref-type="aff" rid="a2"><sup>2</sup></xref></contrib><contrib contrib-type="author"><name><surname>Kostrzewa</surname><given-names>Bartosz</given-names></name><xref ref-type="aff" rid="a7"><sup>7</sup></xref></contrib><contrib contrib-type="author"><name><surname>Mangin-Brinet</surname><given-names>Mariane</given-names></name><xref ref-type="aff" rid="a8"><sup>8</sup></xref></contrib><contrib contrib-type="author"><name><surname>Rossi</surname><given-names>Giancarlo</given-names></name><xref ref-type="aff" rid="a4 a5"><sup>4,5</sup></xref></contrib><contrib contrib-type="author"><name><surname>Simula</surname><given-names>Silvano</given-names></name><xref ref-type="aff" rid="a9"><sup>9</sup></xref></contrib><contrib contrib-type="author"><name><surname>Urbach</surname><given-names>Carsten</given-names></name><xref ref-type="aff" rid="a7"><sup>7</sup></xref></contrib><aff id="a1"><label><sup>1</sup></label>Department of Physics, <institution>University of Cyprus</institution>, P.O. Box 20537, 1678 Nicosia, Cyprus</aff><aff id="a2"><label><sup>2</sup></label>Computation-based Science and Technology Research Center, <institution>The Cyprus Institute</institution>, 20 Konstantinou Kavafi Street, 2121 Nicosia, Cyprus</aff><aff id="a3"><label><sup>3</sup></label>Fakultät für Mathematik und Naturwissenschaften, <institution>Bergische Universität Wuppertal</institution>, Gaußstr. 20, 42119 Wuppertal, Germany</aff><aff id="a4"><label><sup>4</sup></label>Dip. di Fisica, <institution>Università and INFN di Roma Tor Vergata</institution>, 00133 Roma, Italy</aff><aff id="a5"><label><sup>5</sup></label><institution>Centro Fermi—Museo Storico della Fisica e Centro Studi e Ricerche Enrico Fermi</institution>, Piazza del Viminale 1, 00184 Rome, Italy</aff><aff id="a6"><label><sup>6</sup></label><institution>NIC</institution>, DESY, Zeuthen, Platanenallee 6, 15738 Zeuthen, Germany</aff><aff id="a7"><label><sup>7</sup></label>HISKP (Theory), <institution>Rheinische Friedrich-Wilhelms-Universität Bonn</institution>, Nußallee 14-16, 53115 Bonn, Germany</aff><aff id="a8"><label><sup>8</sup></label>Theory Group, <institution>Lab. de Physique Subatomique et de Cosmologie</institution>, 38026 Grenoble, France</aff><aff id="a9"><label><sup>9</sup></label><institution>Istituto Nazionale di Fisica Nucleare</institution>, Sezione di Roma Tre, Via della Vasca Navale 84, I-00146 Rome, Italy</aff></contrib-group><pub-date iso-8601-date="2018-09-27" date-type="pub" publication-format="electronic"><day>27</day><month>September</month><year>2018</year></pub-date><pub-date iso-8601-date="2018-09-01" date-type="pub" publication-format="print"><day>1</day><month>September</month><year>2018</year></pub-date><volume>98</volume><issue>5</issue><elocation-id>054518</elocation-id><pub-history><event><date iso-8601-date="2018-07-07" date-type="received"><day>7</day><month>July</month><year>2018</year></date></event></pub-history><permissions><copyright-statement>Published by the American Physical Society</copyright-statement><copyright-year>2018</copyright-year><copyright-holder>authors</copyright-holder><license license-type="creative-commons" xlink:href="https://creativecommons.org/licenses/by/4.0/"><license-p content-type="usage-statement">Published by the American Physical Society under the terms of the <ext-link ext-link-type="uri" xlink:href="https://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0 International</ext-link> license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI. Funded by SCOAP<sup>3</sup>.</license-p></license></permissions><abstract><p>We present the QCD simulation of the first gauge ensemble of two degenerate light quarks, a strange and a charm quark with all quark masses tuned to their physical values within the twisted mass fermion formulation. Results for the pseudoscalar masses and decay constants confirm that the produced ensemble is indeed at the physical parameters of the theory. This conclusion is corroborated by a complementary analysis in the baryon sector. We examine cutoff and isospin breaking effects and demonstrate that they are suppressed through the presence of a clover term in the action.</p></abstract><funding-group><award-group award-type="unspecified"><funding-source country="EU"><institution-wrap><institution>Horizon 2020 Framework Programme</institution><institution-id institution-id-type="doi" vocab="open-funder-registry" vocab-identifier="10.13039/open-funder-registry">10.13039/100010661</institution-id></institution-wrap></funding-source></award-group><award-group award-type="unspecified"><funding-source country="EU"><institution-wrap><institution>European Commission</institution><institution-id institution-id-type="doi" vocab="open-funder-registry" vocab-identifier="10.13039/open-funder-registry">10.13039/501100000780</institution-id></institution-wrap></funding-source><award-id>653838</award-id><award-id>730913</award-id></award-group><award-group award-type="grant"><funding-source country="EU"><institution-wrap><institution>H2020 Marie Sklodowska-Curie Actions</institution><institution-id institution-id-type="doi" vocab="open-funder-registry" vocab-identifier="10.13039/open-funder-registry">10.13039/100010665</institution-id></institution-wrap></funding-source><award-id>642069</award-id></award-group><award-group award-type="unspecified"><funding-source country="BE"><institution-wrap><institution>Partnership for Advanced Computing in Europe AISBL</institution><institution-id institution-id-type="doi" vocab="open-funder-registry" vocab-identifier="10.13039/open-funder-registry">10.13039/501100001943</institution-id></institution-wrap></funding-source></award-group></funding-group><counts><page-count count="15"/></counts></article-meta></front><body><sec id="s1"><label>I.</label><title>INTRODUCTION</title><p>Simulations of Quantum Chromodynamics directly with physical quark masses, large enough volume and small enough lattice spacing have become feasible due to significant algorithmic improvements and availability of substantial computational resources. In fact, state-of-the-art simulations using different discretization schemes are currently being carried out worldwide.</p><p>Within the twisted mass formulation <xref ref-type="bibr" rid="c1 c2 c3">[1–3]</xref>, the European Twisted Mass Collaboration (ETMC) has carried out simulations directly at the physical value of the pion mass <xref ref-type="bibr" rid="c4 c5">[4,5]</xref> with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> mass-degenerate up and down quarks at a lattice spacing of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>=</mml:mo><mml:mn>0.0913</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>. This is a remarkable result, since explicit isospin breaking effects associated with twisted mass fermions can make physical point simulations at too coarse values of the lattice spacing very difficult. Being able to reach the physical pion mass for the case of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> flavors was therefore of great importance, and many physical quantities have already been computed on the so generated gluon field configurations. Examples are meson properties <xref ref-type="bibr" rid="c4 c5 c6 c7 c8 c9">[4–9]</xref>, the structure of hadrons <xref ref-type="bibr" rid="c4 c10 c11 c12 c13 c14">[4,10–14]</xref> and the anomalous magnetic moment of the muon <xref ref-type="bibr" rid="c5">[5]</xref>.</p><p>The success of these <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> flavor simulations strongly suggests to extend the calculation by adding the strange and charm quarks as dynamical degrees of freedom, a situation we will refer to as <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> simulation. Adding a quark doublet is a natural step for twisted mass fermions. However, it is known that the presence of a heavy quark doublet in the sea gives rise to larger discretization effects than having only the light up and down quarks.</p><p>This paper reports on our successful, but demanding tuning effort to reach a physical situation with the first two quark generations tuned to their physical values in the twisted mass representation. We will present first results for low-lying meson masses and decay constants as well as baryon masses. In addition, we describe a comprehensive determination of the lattice spacing from the meson and baryon sectors as well as from gradient flow observables. Furthermore, we discuss isospin breaking effects of twisted mass fermions in the neutral and charged pion and in the <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula> sector. Demonstrating the successful generation of an <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> ensemble of maximally twisted mass fermions at physical quark masses is the essential result of this paper that lays the ground for a future very rich research program within the twisted mass formulation  with an eventually large impact for ongoing and planned experiments.</p><p>The outline of the paper is as follows: in Sec. <xref ref-type="sec" rid="s2">II</xref> we introduce the employed twisted mass action and discuss details of the parameters used in the Hybrid Monte Carlo simulation. In Sec. <xref ref-type="sec" rid="s3">III</xref> we discuss our tuning procedure to reach physical light, strange, and charm quark masses, which includes tuning for <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> improvement and a discussion on the isospin splitting. In Sec. <xref ref-type="sec" rid="s4">IV</xref> we present mesonic quantities for our ensemble, including a determination of the lattice spacing via the pion decay constant and heavy quark observables. In Sec. <xref ref-type="sec" rid="s5">V</xref> we discuss nucleon properties including the determination of the lattice spacing via the nucleon mass. In addition, we discuss possible isospin splitting in the <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula>-baryon sector. In Sec. <xref ref-type="sec" rid="s6">VI</xref> we summarize the different determination of lattice spacing via gluonic, mesonic and baryonic observables and conclude.</p></sec><sec id="s2"><label>II.</label><title>ACTION</title><p>We employ the twisted mass fermion formulation, within which observables are automatically <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> improved when working at maximal twist <xref ref-type="bibr" rid="c2 c15">[2,15]</xref>. This formulation has proven to be very advantageous: It allows one to perform safe, infrared regulated simulations and simplified renormalization in some cases. There is no need for improvement on the operator level due to automatic <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>-improvement and cutoff effects turn out to be relatively small except for the special case of the neutral (unitary) pion mass.</p><p>The action of twisted mass fermions is given by <disp-formula id="d1"><mml:math display="block"><mml:mrow><mml:mi>S</mml:mi><mml:mo>=</mml:mo><mml:msub><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow></mml:msub><mml:mo>+</mml:mo><mml:msubsup><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>t</mml:mi><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msubsup><mml:mo>+</mml:mo><mml:msubsup><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>t</mml:mi><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>h</mml:mi></mml:mrow></mml:msubsup><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(1)</label></disp-formula>where we choose the Iwasaki improved gauge action for <inline-formula><mml:math display="inline"><mml:msub><mml:mi>S</mml:mi><mml:mi>g</mml:mi></mml:msub></mml:math></inline-formula> <xref ref-type="bibr" rid="c16">[16]</xref> which reads <disp-formula id="d2"><mml:math display="block"><mml:mrow><mml:msub><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow></mml:msub><mml:mo indentalign="id" indenttarget="d2a1">=</mml:mo><mml:mfrac><mml:mrow><mml:mi>β</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:mfrac><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:munder><mml:mrow other="silent"><mml:mo minsize="7ex" stretchy="true">(</mml:mo><mml:msub><mml:mrow><mml:mi>b</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub><mml:munderover><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mrow><mml:mfrac linethickness="0"><mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mo>,</mml:mo><mml:mi>ν</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>≤</mml:mo><mml:mi>μ</mml:mi><mml:mo>&lt;</mml:mo><mml:mi>ν</mml:mi></mml:mrow></mml:mfrac></mml:mrow></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:munderover><mml:mo stretchy="false">{</mml:mo><mml:mn>1</mml:mn><mml:mo>-</mml:mo><mml:mrow><mml:mi>Re</mml:mi></mml:mrow><mml:mi>Tr</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msubsup><mml:mrow><mml:mi>U</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi><mml:mo>,</mml:mo><mml:mi>μ</mml:mi><mml:mo>,</mml:mo><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msubsup><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">}</mml:mo><mml:mspace linebreak="goodbreak"/><mml:mo indentalign="id" indentshift="1em" indenttarget="d2a1">+</mml:mo><mml:msub><mml:mrow><mml:mi>b</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:munderover><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mrow><mml:mfrac linethickness="0"><mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mo>,</mml:mo><mml:mi>ν</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mo>≠</mml:mo><mml:mi>ν</mml:mi></mml:mrow></mml:mfrac></mml:mrow></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:munderover><mml:mo stretchy="false">{</mml:mo><mml:mn>1</mml:mn><mml:mo>-</mml:mo><mml:mrow><mml:mi>Re</mml:mi></mml:mrow><mml:mi>Tr</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msubsup><mml:mrow><mml:mi>U</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi><mml:mo>,</mml:mo><mml:mi>μ</mml:mi><mml:mo>,</mml:mo><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>×</mml:mo><mml:mn>2</mml:mn></mml:mrow></mml:msubsup><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">}</mml:mo><mml:mo minsize="7ex" stretchy="true">)</mml:mo></mml:mrow><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(2)</label></disp-formula>with the bare inverse gauge coupling <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>g</mml:mi><mml:mn>0</mml:mn><mml:mn>2</mml:mn></mml:msubsup></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>b</mml:mi><mml:mn>1</mml:mn></mml:msub><mml:mo>=</mml:mo><mml:mo>-</mml:mo><mml:mn>0.331</mml:mn></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>b</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mi>–</mml:mi><mml:mn>8</mml:mn><mml:msub><mml:mi>b</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula>. In the case of the light up and down quark doublet, the action takes the form <disp-formula id="d3"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>t</mml:mi><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msubsup><mml:mo indentalign="id" indenttarget="d3a1">=</mml:mo><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:munder><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mrow other="silent"><mml:mo>[</mml:mo><mml:msub><mml:mrow><mml:mi>D</mml:mi></mml:mrow><mml:mrow><mml:mi>W</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>U</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>+</mml:mo><mml:mfrac><mml:mrow><mml:mi>i</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:mfrac><mml:msub><mml:mrow><mml:mi>c</mml:mi></mml:mrow><mml:mrow><mml:mi>SW</mml:mi></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mi>σ</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi mathvariant="script">F</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi>U</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mspace linebreak="goodbreak"/><mml:mo indentalign="id" indentshift="1em" indenttarget="d3a1">+</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo>+</mml:mo><mml:mi>i</mml:mi><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msup><mml:mo>]</mml:mo></mml:mrow><mml:msub><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>.</mml:mo></mml:mrow></mml:math><label>(3)</label></disp-formula>Here, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>χ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mi>u</mml:mi><mml:mo>,</mml:mo><mml:mi>d</mml:mi><mml:msup><mml:mo stretchy="false">)</mml:mo><mml:mi>t</mml:mi></mml:msup></mml:math></inline-formula> represents the light quark doublet, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> is the twisted and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> the (untwisted) Wilson quark mass. The Pauli matrix <inline-formula><mml:math display="inline"><mml:msub><mml:mi>τ</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math></inline-formula> acts in flavor space, and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>D</mml:mi><mml:mi>W</mml:mi></mml:msub></mml:math></inline-formula> is the massless Wilson-Dirac operator. Note that the Wilson quark mass <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> and the clover term <inline-formula><mml:math display="inline"><mml:mfrac><mml:mi>i</mml:mi><mml:mn>4</mml:mn></mml:mfrac><mml:msub><mml:mi>c</mml:mi><mml:mi>SW</mml:mi></mml:msub><mml:msup><mml:mi>σ</mml:mi><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:msup><mml:mi mathvariant="script">F</mml:mi><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi>U</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>—with the Sheikoleslami-Wohlert improvement coefficient <inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mi>SW</mml:mi></mml:msub></mml:math></inline-formula> <xref ref-type="bibr" rid="c17">[17]</xref>—are trivial in flavor space.</p><p>For the heavy quark action, with mass nondegenerate strange (s) and charm (c) quarks, we construct a quark doublet <inline-formula><mml:math display="inline"><mml:msub><mml:mi>χ</mml:mi><mml:mi>h</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mi>s</mml:mi><mml:mo>,</mml:mo><mml:mi>c</mml:mi><mml:msup><mml:mo stretchy="false">)</mml:mo><mml:mi>t</mml:mi></mml:msup></mml:math></inline-formula> for which the action reads <xref ref-type="bibr" rid="c15">[15]</xref> <disp-formula id="d4"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>t</mml:mi><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>h</mml:mi></mml:mrow></mml:msubsup><mml:mo indentalign="id" indenttarget="d4a1">=</mml:mo><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:munder><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mi>h</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mrow other="silent"><mml:mo>[</mml:mo><mml:msub><mml:mrow><mml:mi>D</mml:mi></mml:mrow><mml:mrow><mml:mi>W</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>U</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>+</mml:mo><mml:mfrac><mml:mrow><mml:mi>i</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:mfrac><mml:msub><mml:mrow><mml:mi>c</mml:mi></mml:mrow><mml:mrow><mml:mi>SW</mml:mi></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mi>σ</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi mathvariant="script">F</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi>U</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mspace linebreak="goodbreak"/><mml:mo indentalign="id" indentshift="1em" indenttarget="d4a1">+</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>h</mml:mi></mml:mrow></mml:msub><mml:mo>-</mml:mo><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>δ</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:mo>+</mml:mo><mml:mi>i</mml:mi><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>σ</mml:mi></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msup><mml:mo>]</mml:mo></mml:mrow><mml:msub><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mi>h</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>.</mml:mo></mml:mrow></mml:math><label>(4)</label></disp-formula>The important addition compared to Eq. <xref ref-type="disp-formula" rid="d3">(3)</xref> is the term <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub><mml:msub><mml:mi>τ</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula> with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>τ</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula> again acting in flavor space. The Wilson quark masses in Eqs. <xref ref-type="disp-formula" rid="d3">(3)</xref> and <xref ref-type="disp-formula" rid="d4">(4)</xref> are related to the hopping parameter <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula> as <inline-formula><mml:math display="inline"><mml:mi>m</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">/</mml:mo><mml:mn>2</mml:mn><mml:mi>κ</mml:mi><mml:mo>-</mml:mo><mml:mn>4</mml:mn></mml:math></inline-formula>. By tuning the light Wilson bare quark mass <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> to its critical value <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> the maximally twisted fermion action is obtained for which all physical observables are automatically <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>-improved <xref ref-type="bibr" rid="c2 c15">[2,15]</xref>. Setting <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mi>h</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> this property takes over to the heavy quark mass action such that only one bare mass parameter has to be tuned to its critical value which is a great simplification for practical simulations.</p><p>However quadratic lattice artifacts can be sizable but by introducing a clover term they can be suppressed, e.g., in case of the neutral pion mass as shown in <xref ref-type="bibr" rid="c5 c18 c19 c20">[5,18–20]</xref>. Here, the clover parameter is set by using an estimate from 1–loop <xref ref-type="bibr" rid="c21">[21]</xref> tadpole boosted perturbation theory given by <disp-formula id="d5"><mml:math display="block"><mml:msub><mml:mi>c</mml:mi><mml:mrow><mml:mi>S</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:msub><mml:mo>≅</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>0.113</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>3</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mfrac><mml:msubsup><mml:mi>g</mml:mi><mml:mn>0</mml:mn><mml:mn>2</mml:mn></mml:msubsup><mml:mi>P</mml:mi></mml:mfrac><mml:mo>,</mml:mo></mml:math><label>(5)</label></disp-formula>with <inline-formula><mml:math display="inline"><mml:mi>P</mml:mi></mml:math></inline-formula> the plaquette expectation value. For our target parameter set, shown in Table <xref ref-type="table" rid="t1">I</xref>, the plaquette expectation value is given by <inline-formula><mml:math display="inline"><mml:mi>P</mml:mi><mml:mo>=</mml:mo><mml:mn>0.554301</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>, which is consistent with setting <inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mrow><mml:mi>S</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>1.69</mml:mn></mml:math></inline-formula>.</p><table-wrap id="t1" specific-use="style-2col"><object-id>I</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.t1</object-id><label>TABLE I.</label><caption><p>The table shows the parameters which are used in the simulations of the target ensemble labeled by cB211.072.64 with pion masses close to the physical point.</p></caption><oasis:table frame="topbot"><oasis:tgroup cols="7"><oasis:colspec align="left" colname="col1" colsep="0" colwidth="17%"/><oasis:colspec align="center" colname="col2" colsep="0" colwidth="13%"/><oasis:colspec align="center" colname="col3" colsep="0" colwidth="15%"/><oasis:colspec align="center" colname="col4" colsep="0" colwidth="17%"/><oasis:colspec align="center" colname="col5" colsep="0" colwidth="17%"/><oasis:colspec align="center" colname="col6" colsep="0" colwidth="17%"/><oasis:colspec align="center" colname="col7" colsep="0" colwidth="12%"/><oasis:thead><oasis:row><oasis:entry valign="top">V</oasis:entry><oasis:entry valign="top"><inline-formula><mml:math display="inline"><mml:mi>β</mml:mi></mml:math></inline-formula></oasis:entry><oasis:entry valign="top"><inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry valign="top"><inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry valign="top"><inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry valign="top"><inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula></oasis:entry><oasis:entry valign="top"><inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mi>SW</mml:mi></mml:msub></mml:math></inline-formula></oasis:entry></oasis:row></oasis:thead><oasis:tbody><oasis:row rowsep="0"><oasis:entry><inline-formula><mml:math display="inline"><mml:mn>128</mml:mn><mml:mo>×</mml:mo><mml:mn>6</mml:mn><mml:msup><mml:mn>4</mml:mn><mml:mn>3</mml:mn></mml:msup></mml:math></inline-formula></oasis:entry><oasis:entry>1.778</oasis:entry><oasis:entry>0.00072</oasis:entry><oasis:entry>0.1246864</oasis:entry><oasis:entry>0.1315052</oasis:entry><oasis:entry>0.1394265</oasis:entry><oasis:entry>1.69</oasis:entry></oasis:row></oasis:tbody></oasis:tgroup></oasis:table></table-wrap><sec id="s2a"><label>A.</label><title>Algorithm</title><p>For the generation of the gauge field configurations we use as a basis the Hybrid Monte Carlo (HMC) algorithm <xref ref-type="bibr" rid="c22 c23">[22,23]</xref> as described in Refs. <xref ref-type="bibr" rid="c24 c25">[24,25]</xref>. For the light quark sector Hasenbusch mass preconditioning <xref ref-type="bibr" rid="c26 c27">[26,27]</xref> is applied. In particular, we employ four determinant ratios with mass shifts <inline-formula><mml:math display="inline"><mml:mi>ρ</mml:mi><mml:mo>=</mml:mo><mml:mo stretchy="false">{</mml:mo><mml:mn>0.0</mml:mn><mml:mo>;</mml:mo><mml:mn>0.0003</mml:mn><mml:mo>;</mml:mo><mml:mn>0.0012</mml:mn><mml:mo>;</mml:mo><mml:mn>0.01</mml:mn><mml:mo>;</mml:mo><mml:mn>0.1</mml:mn><mml:mo stretchy="false">}</mml:mo></mml:math></inline-formula>. The heavy quark determinant is treated by a rational approximation <xref ref-type="bibr" rid="c28 c29">[28,29]</xref> with ten terms tuned such that the (eigenvalue) interval [0.000065, 4.7] is covered. For the molecular dynamics integration we use a nested second order minimal norm integrator. This results in 12 integration steps for the smallest mass term in the light and heavy quark sector and 192 steps for the gluonic sector <xref ref-type="bibr" rid="c20">[20]</xref>. We use the software package tmLQCD <xref ref-type="bibr" rid="c25">[25]</xref> which incorporates the multigrid algorithm DDalphaAMG for the inversion of the Dirac matrix <xref ref-type="bibr" rid="c30">[30]</xref>. The force calculation in the light quark sector is accelerated by a 3-level multigrid approach optimized for twisted mass fermions <xref ref-type="bibr" rid="c31">[31]</xref>. Moreover, we extended the DDalphaAMG method for the mass nondegenerate twisted mass operator. The multigrid solver used in the rational approximation <xref ref-type="bibr" rid="c32 c33">[32,33]</xref> is particularly helpful for the lowest terms of the rational approximation, as well as for the rational approximation corrections in the acceptance steps, where it yields a speed up of 2 over the standard multimass shifted conjugate gradient(MMS-CG) solver. We checked the size of reversibility violation of this setup yielding a standard deviation <inline-formula><mml:math display="inline"><mml:mo>&lt;</mml:mo><mml:mn>0.01</mml:mn></mml:math></inline-formula> for <inline-formula><mml:math display="inline"><mml:mi>δ</mml:mi><mml:mi mathvariant="normal">Δ</mml:mi><mml:mi>H</mml:mi></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mo stretchy="false">|</mml:mo><mml:mn>1</mml:mn><mml:mo>-</mml:mo><mml:mo stretchy="false">⟨</mml:mo><mml:mi mathvariant="normal">Δ</mml:mi><mml:mi>H</mml:mi><mml:mo stretchy="false">⟩</mml:mo><mml:mo stretchy="false">|</mml:mo><mml:mo>&lt;</mml:mo><mml:mn>0.02</mml:mn></mml:math></inline-formula> fulfilling the criteria discussed in <xref ref-type="bibr" rid="c34">[34]</xref>. Here, <inline-formula><mml:math display="inline"><mml:mi>δ</mml:mi><mml:mi mathvariant="normal">Δ</mml:mi><mml:mi>H</mml:mi></mml:math></inline-formula> is the difference of the Hamiltonian at integration time <inline-formula><mml:math display="inline"><mml:mi>t</mml:mi><mml:mo>=</mml:mo><mml:mn>0</mml:mn></mml:math></inline-formula>, and the Hamiltonian of the reversed integrated field variables after one trajectory is performed.</p></sec></sec><sec id="s3"><label>III.</label><title>QUARK MASS TUNING</title><sec id="s3a"><label>A.</label><title>Tuning of the light quark sector</title><p>As shown in Refs. <xref ref-type="bibr" rid="c35 c36">[35,36]</xref> a most suitable and theoretically sound condition for the desired automatic <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> improvement for twisted mass fermions is achieved by demanding a vanishing of the partially conserved axial current (PCAC) quark mass <disp-formula id="d6"><mml:math display="block"><mml:mrow><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mfrac><mml:mrow><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi mathvariant="bold">x</mml:mi></mml:mrow></mml:munder><mml:mo stretchy="false">⟨</mml:mo><mml:msub><mml:mrow><mml:mo>∂</mml:mo></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub><mml:msubsup><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow><mml:mrow><mml:mi>a</mml:mi></mml:mrow></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mi mathvariant="bold">x</mml:mi><mml:mo>,</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msup><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mi>a</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">⟩</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi mathvariant="bold">x</mml:mi></mml:mrow></mml:munder><mml:mo stretchy="false">⟨</mml:mo><mml:msup><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mi>a</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi mathvariant="bold">x</mml:mi><mml:mo>,</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msup><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mi>a</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">⟩</mml:mo></mml:mrow></mml:mfrac><mml:mo>,</mml:mo><mml:mspace depth="0.0ex" height="0.0ex" width="2em"/><mml:mi>a</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mo>,</mml:mo><mml:mn>2</mml:mn><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(6)</label></disp-formula>with <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>A</mml:mi><mml:mi>μ</mml:mi><mml:mi>a</mml:mi></mml:msubsup></mml:math></inline-formula> the axial vector current and <inline-formula><mml:math display="inline"><mml:msup><mml:mi>P</mml:mi><mml:mi>a</mml:mi></mml:msup></mml:math></inline-formula> the pseudoscalar current. In the twisted basis and for light, mass degenerate quarks, the axial and pseudoscalar currents can be calculated via <disp-formula id="und1"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub><mml:mfrac><mml:mrow><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:mfrac><mml:msub><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>,</mml:mo><mml:mspace depth="0.0ex" height="0.0ex" width="2em"/><mml:msup><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub><mml:mfrac><mml:mrow><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:mfrac><mml:msub><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>,</mml:mo></mml:mrow></mml:math></disp-formula>using <inline-formula><mml:math display="inline"><mml:msup><mml:mi>τ</mml:mi><mml:mo>+</mml:mo></mml:msup><mml:mo>=</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>τ</mml:mi><mml:mn>1</mml:mn></mml:msub><mml:mo>+</mml:mo><mml:mi>i</mml:mi><mml:msub><mml:mi>τ</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">/</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> where <inline-formula><mml:math display="inline"><mml:msub><mml:mi>τ</mml:mi><mml:mi>i</mml:mi></mml:msub></mml:math></inline-formula> are the Pauli matrices. The tuning procedure to maximal twist requires a value of the hopping parameter <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi><mml:mo>=</mml:mo><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> where <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mn>0</mml:mn></mml:math></inline-formula>. Note that the corresponding definition of the critical mass <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">/</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo>-</mml:mo><mml:mn>4</mml:mn></mml:math></inline-formula> is a function of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula>. Thus, even if the <inline-formula><mml:math display="inline"><mml:mn>1</mml:mn><mml:mo stretchy="false">/</mml:mo><mml:mi>a</mml:mi></mml:math></inline-formula> divergence in <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> is independent from <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula>, determining <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> at the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> values of interest is important in order to keep lattice artifacts small which are introduced by the heavy quark doublet <xref ref-type="bibr" rid="c37 c38">[37,38]</xref>. Instead the dependence of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> on <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> reflects much milder discretization errors. In practice, we allow for some tolerance to this strict condition and following Ref. <xref ref-type="bibr" rid="c39">[39]</xref> we impose that <disp-formula id="d7"><mml:math display="block"><mml:mrow><mml:mfrac><mml:mrow><mml:msub><mml:mrow><mml:mi>Z</mml:mi></mml:mrow><mml:mrow><mml:mi>A</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:mo>&lt;</mml:mo><mml:mn>0.1</mml:mn></mml:mrow></mml:math><label>(7)</label></disp-formula>within errors. In Eq. <xref ref-type="disp-formula" rid="d7">(7)</xref> <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>A</mml:mi></mml:msub></mml:math></inline-formula> is the renormalization constant of the axial current. Fulfilling the condition Eq. <xref ref-type="disp-formula" rid="d7">(7)</xref> is numerically consistent with <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>-improvement of physical observables, where it entails only an error of order <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo>·</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:msup><mml:mo stretchy="false">)</mml:mo><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>. Hence for <inline-formula><mml:math display="inline"><mml:mo>&lt;</mml:mo><mml:mn>0.1</mml:mn></mml:math></inline-formula> follows for the targeted lattice spacing the error is comparable to other <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mo stretchy="false">[</mml:mo><mml:mi>a</mml:mi><mml:msub><mml:mi mathvariant="normal">Λ</mml:mi><mml:mrow><mml:mi>QCD</mml:mi></mml:mrow></mml:msub><mml:msup><mml:mo stretchy="false">]</mml:mo><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> discretization errors. This allows an <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> scaling of physical observables towards the continuum limit.</p><p>In order to tune to <inline-formula><mml:math display="inline"><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula>, we have generated several ensembles with fixed volumes of size <inline-formula><mml:math display="inline"><mml:mn>2</mml:mn><mml:msup><mml:mn>4</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>·</mml:mo><mml:mn>48</mml:mn></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mn>3</mml:mn><mml:msup><mml:mn>2</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>·</mml:mo><mml:mn>64</mml:mn></mml:math></inline-formula>, as listed in Table <xref ref-type="table" rid="t2">II</xref>. For a fixed twisted mass parameter of the up and down doublet, we scan over several values of the hopping parameter <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula>, see Table <xref ref-type="table" rid="t2">II</xref>. After fixing <inline-formula><mml:math display="inline"><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> in this manner we proceed by tuning the light and heavy twisted mass parameters to realize physical pion, kaon and D-meson masses and decay constants. This procedure, which is described in more detail below will provide the input parameters for the target large volume simulations, denoted as the ensembles cB211.072.64.r1 and cB211.072.64.r2 in Table <xref ref-type="table" rid="t2">II</xref>.</p><table-wrap id="t2" specific-use="style-2col"><object-id>II</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.t2</object-id><label>TABLE II.</label><caption><p>Summary of the parameters of the ensembles used for the tuning and final runs: L is the lattice spatial size with the time direction taken to be <inline-formula><mml:math display="inline"><mml:mn>2</mml:mn><mml:mi>L</mml:mi></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> is the twisted mass parameter of the mass degenerate light quarks, <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula> is the hopping parameter (common to all flavors), <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>N</mml:mi></mml:mrow></mml:math></inline-formula>th are the number of thermalized trajectories in molecular dynamics units (MDU), <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> are the bare twisted mass parameter of the mass nondegenerate fermion action used for the heavy quark sector. The ensembles cB211.072.64.r1 and cB211.072.64.r2 represent the targeted large volume runs at the physical point.</p></caption><oasis:table frame="topbot"><oasis:tgroup cols="7"><oasis:colspec align="left" colname="col1" colsep="0" colwidth="22%"/><oasis:colspec align="left" colname="col2" colsep="0" colwidth="9%"/><oasis:colspec align="left" colname="col3" colsep="0" colwidth="14%"/><oasis:colspec align="left" colname="col4" colsep="0" colwidth="17%"/><oasis:colspec align="char" char="." colname="col5" colsep="0" colwidth="12%"/><oasis:colspec align="left" colname="col6" colsep="0" colwidth="17%"/><oasis:colspec align="left" colname="col7" colsep="0" colwidth="17%"/><oasis:thead><oasis:row><oasis:entry valign="top">Ensemble</oasis:entry><oasis:entry valign="top">L</oasis:entry><oasis:entry align="center" valign="top"><inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry align="center" valign="top"><inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula></oasis:entry><oasis:entry align="center" valign="top"><inline-formula><mml:math display="inline"><mml:mrow><mml:mi>N</mml:mi></mml:mrow></mml:math></inline-formula>th</oasis:entry><oasis:entry align="center" valign="top"><inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry align="center" valign="top"><inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula></oasis:entry></oasis:row></oasis:thead><oasis:tbody><oasis:row rowsep="0"><oasis:entry>Th1.350.24.k1</oasis:entry><oasis:entry>24</oasis:entry><oasis:entry>0.0035</oasis:entry><oasis:entry>0.1394</oasis:entry><oasis:entry>755</oasis:entry><oasis:entry>0.1162</oasis:entry><oasis:entry>0.1223</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th1.350.24.k2</oasis:entry><oasis:entry>24</oasis:entry><oasis:entry>0.0035</oasis:entry><oasis:entry>0.13942</oasis:entry><oasis:entry>350</oasis:entry><oasis:entry>0.1162</oasis:entry><oasis:entry>0.1223</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th1.350.24.k3</oasis:entry><oasis:entry>24</oasis:entry><oasis:entry>0.0035</oasis:entry><oasis:entry>0.13945</oasis:entry><oasis:entry>351</oasis:entry><oasis:entry>0.1162</oasis:entry><oasis:entry>0.1223</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th1.350.24.k4</oasis:entry><oasis:entry>24</oasis:entry><oasis:entry>0.0035</oasis:entry><oasis:entry>0.13950</oasis:entry><oasis:entry>267</oasis:entry><oasis:entry>0.1162</oasis:entry><oasis:entry>0.1223</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th1.350.32.k1</oasis:entry><oasis:entry>32</oasis:entry><oasis:entry>0.0035</oasis:entry><oasis:entry>0.13940</oasis:entry><oasis:entry>88</oasis:entry><oasis:entry>0.1162</oasis:entry><oasis:entry>0.1223</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th1.200.32.k2</oasis:entry><oasis:entry>32</oasis:entry><oasis:entry>0.002</oasis:entry><oasis:entry>0.13942</oasis:entry><oasis:entry>430</oasis:entry><oasis:entry>0.1162</oasis:entry><oasis:entry>0.1223</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th2.200.32.k1</oasis:entry><oasis:entry>32</oasis:entry><oasis:entry>0.002</oasis:entry><oasis:entry>0.13940</oasis:entry><oasis:entry>178</oasis:entry><oasis:entry>0.1246864</oasis:entry><oasis:entry>0.1315052</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th2.200.32.k2</oasis:entry><oasis:entry>32</oasis:entry><oasis:entry>0.002</oasis:entry><oasis:entry>0.13942</oasis:entry><oasis:entry>439</oasis:entry><oasis:entry>0.1246864</oasis:entry><oasis:entry>0.1315052</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th2.200.32.k3</oasis:entry><oasis:entry>32</oasis:entry><oasis:entry>0.002</oasis:entry><oasis:entry>0.13944</oasis:entry><oasis:entry>392</oasis:entry><oasis:entry>0.1246864</oasis:entry><oasis:entry>0.1315052</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>Th2.125.32.k1</oasis:entry><oasis:entry>32</oasis:entry><oasis:entry>0.00125</oasis:entry><oasis:entry>0.139424</oasis:entry><oasis:entry>815</oasis:entry><oasis:entry>0.1246864</oasis:entry><oasis:entry>0.1315052</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>cB211.072.64.r1</oasis:entry><oasis:entry>64</oasis:entry><oasis:entry>0.00072</oasis:entry><oasis:entry>0.1394265</oasis:entry><oasis:entry>1647</oasis:entry><oasis:entry>0.1246864</oasis:entry><oasis:entry>0.1315052</oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>cB211.072.64.r2</oasis:entry><oasis:entry>64</oasis:entry><oasis:entry>0.00072</oasis:entry><oasis:entry>0.1394265</oasis:entry><oasis:entry>1520</oasis:entry><oasis:entry>0.1246864</oasis:entry><oasis:entry>0.1315052</oasis:entry></oasis:row></oasis:tbody></oasis:tgroup></oasis:table></table-wrap><p>Initially, we had attempted to start our <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> simulations at a smaller value of <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.726</mml:mn></mml:math></inline-formula> that would correspond to the lattice spacing of our <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> ensemble with <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>∼</mml:mo><mml:mn>0.095</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula> <xref ref-type="bibr" rid="c5">[5]</xref>. However, it turned out that tuning to maximal twist for a physical value of the pion mass for this <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi></mml:math></inline-formula>-value was not feasible. Nevertheless, our simulations at <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.726</mml:mn></mml:math></inline-formula> for pion masses in the range between 170 MeV and 350 MeV allowed us to develop a tuning strategy to realize the situation of maximal twist and also to reach the physical kaon and D-meson masses. This tuning strategy was then used at the finer lattice spacing as discussed in the present paper. The occurrence of instabilities of the simulations at <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.726</mml:mn></mml:math></inline-formula> when approaching the physical pion mass is, in fact, not unexpected. With twisted mass fermions, going to sufficiently small values of the light twisted mass parameter at a fixed lattice spacing one either enters the Aoki <xref ref-type="bibr" rid="c40">[40]</xref> or the Sharpe-Singleton <xref ref-type="bibr" rid="c41">[41]</xref> regime, see for an recent overview <xref ref-type="bibr" rid="c42">[42]</xref>. For the Sharpe-Singleton case, which is realized in our unquenched simulations, a sizable <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> negative shift of the neutral pion mass occurs.</p><p>Let us consider the region close to maximal twist, where <inline-formula><mml:math display="inline"><mml:mo stretchy="false">|</mml:mo><mml:mi>ω</mml:mi><mml:mo>-</mml:mo><mml:mi>π</mml:mi><mml:mo stretchy="false">/</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">|</mml:mo><mml:mo>≪</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> or, equivalently, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo>-</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo>≪</mml:mo><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula>. Here the pion mass splitting can be related the PCAC quark mass by <xref ref-type="bibr" rid="c40 c43">[40,43]</xref> <disp-formula id="d8"><mml:math display="block"><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub><mml:mo>∼</mml:mo><mml:mi>Z</mml:mi><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mfrac><mml:mrow><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow><mml:mrow><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>π</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow></mml:mfrac><mml:mo>+</mml:mo><mml:mo>⋯</mml:mo><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(8)</label></disp-formula>where <inline-formula><mml:math display="inline"><mml:mi>Z</mml:mi><mml:mo>=</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>m</mml:mi></mml:msub><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>A</mml:mi></mml:msub></mml:math></inline-formula> is a combination of the untwisted quark mass (<inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>m</mml:mi></mml:msub></mml:math></inline-formula>), the pseudoscalar (<inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub></mml:math></inline-formula>) and the axial (<inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>A</mml:mi></mml:msub></mml:math></inline-formula>) renormalization factors and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula> denotes the bare quark mass. The charged pion mass is denoted throughout this paper by <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub></mml:math></inline-formula>, while the neutral pion is given by <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi>π</mml:mi><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:msup></mml:msub></mml:math></inline-formula>. The twisted mass angle <inline-formula><mml:math display="inline"><mml:mi>ω</mml:mi></mml:math></inline-formula> can be defined via the gap equation, see <xref ref-type="bibr" rid="c40 c43">[40,43]</xref>. From Eq. <xref ref-type="disp-formula" rid="d8">(8)</xref> it is clear that the tuning necessary to satisfy Eq. <xref ref-type="disp-formula" rid="d7">(7)</xref> becomes very hard for a large pion mass difference <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup><mml:mo>-</mml:mo><mml:msup><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi>π</mml:mi><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:msup></mml:msub><mml:mn>2</mml:mn></mml:msup><mml:mo>≫</mml:mo><mml:mn>0</mml:mn></mml:math></inline-formula>.</p><p>In the Sharpe-Singleton scenario a first order phase transition is predicted from chiral perturbation theory. In simulations on finite lattices this leads to large fluctuations and jumps of physical observables <xref ref-type="bibr" rid="c44 c45 c46 c47 c48 c49">[44–49]</xref>, driving the simulations to become unstable. This makes it very hard to tune successfully to maximal twist. In our simulations at <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.726</mml:mn></mml:math></inline-formula> we observed a strong dependence of the PCAC quark mass on the bare mass parameter <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula>, which made it difficult to tune to the critical hopping parameter for a pion mass below 170 MeV. Although at <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.726</mml:mn></mml:math></inline-formula> we did not investigate in detail which of the lattice <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>χ</mml:mi><mml:mi>PT</mml:mi></mml:mrow></mml:math></inline-formula> scenario is realized, the fact that at <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.778</mml:mn></mml:math></inline-formula> we find (see Sec. <xref ref-type="sec" rid="s3c">III C</xref>) a neutral pion mass <inline-formula><mml:math display="inline"><mml:mo>∼</mml:mo><mml:mn>20</mml:mn><mml:mo>%</mml:mo></mml:math></inline-formula> smaller than the charged one suggests that a Singleton-Sharpe lattice scenario occurs in the scaling region with our chosen action (see Sec. <xref ref-type="sec" rid="s2">II</xref>).</p><p>In order to avoid the aforementioned difficulties, we therefore decided to choose a finer value of the lattice spacing that would facilitate tuning to critical mass at the physical point. We found that a value of <inline-formula><mml:math display="inline"><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.778</mml:mn></mml:math></inline-formula>, corresponding to <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>≈</mml:mo><mml:mn>0.08</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>, allows us to tune to maximal twist successfully. In the following, we consider therefore a lattice volume of size <inline-formula><mml:math display="inline"><mml:mn>6</mml:mn><mml:msup><mml:mn>4</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>·</mml:mo><mml:mn>128</mml:mn></mml:math></inline-formula>, which is sufficiently large to suppress finite size effects but at the same time can be simulated with reasonable computational resources, given the algorithmic improvements that were discussed in Sec. <xref ref-type="sec" rid="s2a">II A</xref>.</p><p>For the tuning process of <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula>, which is a function of the light, strange, and charm quark mass parameters, we use the <inline-formula><mml:math display="inline"><mml:mn>2</mml:mn><mml:msup><mml:mn>4</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>·</mml:mo><mml:mn>48</mml:mn></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mn>3</mml:mn><mml:msup><mml:mn>2</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>·</mml:mo><mml:mn>64</mml:mn></mml:math></inline-formula> lattices, see Sec. <xref ref-type="sec" rid="s3b">III. b</xref>. for more details. The dependence of the PCAC quark mass on <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula> at fixed light twisted mass parameter is shown in Fig. <xref ref-type="fig" rid="f1">1</xref>. Note that it can be assumed that Eq. <xref ref-type="disp-formula" rid="d8">(8)</xref> is valid here for the range <inline-formula><mml:math display="inline"><mml:mo>-</mml:mo><mml:mn>0.4141</mml:mn><mml:mo>≲</mml:mo><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>≲</mml:mo><mml:mo>-</mml:mo><mml:mn>0.4135</mml:mn></mml:math></inline-formula> i.e., <inline-formula><mml:math display="inline"><mml:mo stretchy="false">|</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>-</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">|</mml:mo><mml:mo>&lt;</mml:mo><mml:mn>0.0003</mml:mn></mml:math></inline-formula>. Using simple linear fits for the <inline-formula><mml:math display="inline"><mml:mi>L</mml:mi><mml:mo>=</mml:mo><mml:mn>32</mml:mn></mml:math></inline-formula> ensembles, we determine a critical value of <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.1394265</mml:mn></mml:math></inline-formula>. We then employ this <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi></mml:math></inline-formula>-value for our large volume ensembles.</p><fig id="f1"><object-id>1</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f1</object-id><label>FIG. 1.</label><caption><p>Left: The PCAC mass versus the bare light quark mass <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mi>m</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">/</mml:mo><mml:mn>2</mml:mn><mml:mi>κ</mml:mi><mml:mo>-</mml:mo><mml:mn>4</mml:mn></mml:math></inline-formula> for various values of the twisted mass parameter for the tuning of the critical mass. The linear interpolations are done on the Th1.350.24 ensembles (blue, triangle points) illustrated with the black solid line and on the Th2.200.32 ensembles (red square points) illustrated with the black dotted line. The value of the PCAC mass for the Th2.125.32.k1 ensemble is shown by the cyan star point and of the cB211.072.64 by black right pointing triangle. Right: The MC history of the PCAC quark mass on the large volume physical point ensembles is shown at twisted mass value <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00072</mml:mn></mml:math></inline-formula> and hopping parameter <inline-formula><mml:math display="inline"><mml:mi>κ</mml:mi><mml:mo>=</mml:mo><mml:mn>0.1394265</mml:mn></mml:math></inline-formula>.</p></caption><graphic xlink:href="e054518_1.eps"/></fig><p>For the simulations on the <inline-formula><mml:math display="inline"><mml:mn>6</mml:mn><mml:msup><mml:mn>4</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>·</mml:mo><mml:mn>128</mml:mn></mml:math></inline-formula> lattices we first thermalize one configuration using 500 trajectories. We then use this configuration as a starting point for two replicas, each having a final statistics of about 1500 MDUs. In Fig. <xref ref-type="fig" rid="f1">1</xref> we depict the Monte Carlo history of the PCAC quark mass for these two replicas, where we show, for better visibility, one history plotted by reversed history. The PCAC quark mass fluctuates around zero and does not show particularly large autocorrelation times nor any indication of a first order Sharpe-Singleton transition. Performing the average over the two replica runs, we find <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:mi>μ</mml:mi><mml:mo>=</mml:mo><mml:mn>0.03</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>. Thus, the condition of Eq. <xref ref-type="disp-formula" rid="d7">(7)</xref> is nicely fulfilled. Note that here we do <italic>not</italic> include the renormalization factor <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>A</mml:mi></mml:msub></mml:math></inline-formula>. However, our first estimate is that <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo>≈</mml:mo><mml:mn>0.8</mml:mn></mml:math></inline-formula> and anyhow smaller than one, making the condition even better fulfilled. We therefore conclude that the tuning to maximal twist is achieved for the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> setup. And, as we will demonstrate below, the parameters of the cB211.072.64 runs are chosen such that we indeed simulate at, or very close to the physical values of the pion, the kaon and the D-meson masses.</p></sec><sec id="s3b"><label>B.</label><title>Tuning of the heavy quark sector</title><p>In tuning the mass parameters of the heavy quark sector we exploit the fact that the value of the critical hopping parameter, as determined in the light quark sector, can be employed also for the heavy quark action while preserving automatic <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>-improvement of all physical observables <xref ref-type="bibr" rid="c3 c50">[3,50]</xref>. Nevertheless, tuning the heavy twisted mass parameters to reproduce the physical values of the strange and charm quark masses is a nontrivial task, owing to the <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> flavor violation <xref ref-type="bibr" rid="c15">[15]</xref> inherent to the heavy sector fermion action in Eq. <xref ref-type="disp-formula" rid="d4">(4)</xref>. In order to tackle the problem, it is convenient to employ in an intermediate step the so-called Osterwalder Seiler (OS) fermions <xref ref-type="bibr" rid="c51">[51]</xref> in the valence which avoids these mixing effects. The OS-fermions can be used in a well-defined mixed action setup as <italic>valence</italic> fermions at maximal twist with the same critical mass, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula>, as determined in the unitary setup <xref ref-type="bibr" rid="c3">[3]</xref>. The flavor diagonal action, denoted as Osterwalder Seiler fermion action, is given by <disp-formula id="d9"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi></mml:mrow><mml:mrow><mml:mi>f</mml:mi></mml:mrow></mml:msubsup><mml:mo indentalign="id" indenttarget="d9a1">=</mml:mo><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi>f</mml:mi><mml:mo>=</mml:mo><mml:mi>s</mml:mi><mml:mo>,</mml:mo><mml:mi>c</mml:mi></mml:mrow></mml:munder><mml:mrow other="silent"><mml:mo>{</mml:mo><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:munder><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mi>f</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mrow other="silent"><mml:mo>[</mml:mo><mml:msub><mml:mrow><mml:mi>D</mml:mi></mml:mrow><mml:mrow><mml:mi>W</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">[</mml:mo><mml:mi>U</mml:mi><mml:mo stretchy="false">]</mml:mo><mml:mo>+</mml:mo><mml:mfrac><mml:mrow><mml:mi>i</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:mfrac><mml:msub><mml:mrow><mml:mi>c</mml:mi></mml:mrow><mml:mrow><mml:mi>S</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mi>σ</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi mathvariant="script">F</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi><mml:mi>ν</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi>U</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mspace linebreak="goodbreak"/><mml:mo indentalign="id" indentshift="1em" indenttarget="d9a1">+</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo>+</mml:mo><mml:mi>i</mml:mi><mml:msubsup><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup><mml:msub><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub><mml:mo>]</mml:mo></mml:mrow><mml:msub><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mi>f</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>x</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>}</mml:mo></mml:mrow><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(9)</label></disp-formula>with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>χ</mml:mi><mml:mi>f</mml:mi></mml:msub></mml:math></inline-formula> a single-flavor fermion field. The renormalized valence masses <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mrow><mml:mi>c</mml:mi><mml:mo>,</mml:mo><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi><mml:mo>,</mml:mo><mml:mi>ren</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:msubsup><mml:mi>μ</mml:mi><mml:mrow><mml:mi>c</mml:mi><mml:mo>,</mml:mo><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub></mml:math></inline-formula> can be matched to the corresponding renormalized quark masses via <disp-formula id="d10"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi><mml:mo>,</mml:mo><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi><mml:mo>,</mml:mo><mml:mi>ren</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mfrac><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>Z</mml:mi></mml:mrow><mml:mrow><mml:mi>P</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>σ</mml:mi></mml:mrow></mml:msub><mml:mo>±</mml:mo><mml:mfrac><mml:mrow><mml:msub><mml:mrow><mml:mi>Z</mml:mi></mml:mrow><mml:mrow><mml:mi>P</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>Z</mml:mi></mml:mrow><mml:mrow><mml:mi>S</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>δ</mml:mi></mml:mrow></mml:msub><mml:mo>)</mml:mo></mml:mrow><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(10)</label></disp-formula>with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>S</mml:mi></mml:msub></mml:math></inline-formula> denoting the nonsinglet pseudoscalar and scalar Wilson fermion quark bilinear renormalization constants. Then correlation functions using OS or unitary valence quarks are equivalent in the continuum. Moreover they still yield <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> improved physical observables.</p><p>The general idea to tune the heavy quark twisted mass parameters is to start with an educated guess in the unitary setup and to tune the OS charm and strange valence masses by imposing two suitably chosen physical renormalization conditions. The so determined parameters of the OS action, i.e., <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> for the strange quark and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> for the charm quark, can then be translated to new heavy quark twisted mass parameters [<inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> of Eq. <xref ref-type="disp-formula" rid="d4">(4)</xref>] via Eq. <xref ref-type="disp-formula" rid="d10">(10)</xref>, in the unitary setup and, together with a slight retuning of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula>, a new unitary simulation can be performed. With a convenient choice of the physical renormalization conditions, here <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> (see below), this parameter tuning procedure can be carried out on a nonlarge lattice (in the present case, <inline-formula><mml:math display="inline"><mml:mn>3</mml:mn><mml:msup><mml:mn>2</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>·</mml:mo><mml:mn>64</mml:mn></mml:math></inline-formula>) and at a larger than a physical up/down quark mass.</p><p>In this work, we follow the above described strategy. As physical conditions we choose <disp-formula id="d11"><mml:math display="block"><mml:mrow><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:mo>≡</mml:mo><mml:mfrac><mml:mrow><mml:msubsup><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:mrow><mml:mrow><mml:msubsup><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:mrow></mml:mfrac><mml:mo>=</mml:mo><mml:mn>11.8</mml:mn><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>and</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:mo>≡</mml:mo><mml:mfrac><mml:mrow><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>D</mml:mi></mml:mrow><mml:mrow><mml:mi>s</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>D</mml:mi></mml:mrow><mml:mrow><mml:mi>s</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:mo>=</mml:mo><mml:mn>7.9</mml:mn><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(11)</label></disp-formula>where <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:msub></mml:math></inline-formula> is the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:math></inline-formula>-meson mass and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>f</mml:mi><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:msub></mml:math></inline-formula> the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:math></inline-formula>-meson decay constant. The condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> has a strong sensitivity to the charm quark mass while <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula> fixes the strange-to-charm mass ratio. They show only small residual light quark mass dependence arising from sea quark effects. We expect these conditions to be essentially free from finite-size effects due to the heavy <inline-formula><mml:math display="inline"><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:math></inline-formula>-meson mass. This setup leads indeed to an only small error for the final parameter choices. Details on our measurements of meson masses and decay constants for twisted mass fermions are given in the Appendix <xref ref-type="app" rid="app1">A</xref>.</p><p>As a first step, we work on gauge ensembles produced with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> around 3 times larger than the physical up-down average quark mass and with educated guess values of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula>. We choose the OS quark masses <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> such that condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula> is fulfilled. We then vary the OS quark masses, while maintaining condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula>, over a broad enough range such that also condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> is satisfied within errors.</p><p>In a second step, we match the heavy charm and strange twisted mass of the unitary action <xref ref-type="disp-formula" rid="d4">(4)</xref> to the OS fermion quark mass parameters via Eq. <xref ref-type="disp-formula" rid="d10">(10)</xref>. The value of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula> is directly determined from <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>, while <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> is fixed by the ratio <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>S</mml:mi></mml:msub></mml:math></inline-formula>. The latter can be estimated by adjusting <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> such that the kaon mass evaluated in the unitary formulation (<inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>t</mml:mi><mml:mi>m</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>) and its counterpart computed with valence OS fermions (<inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>) are equal. Although the kaon mass value can be unphysical due to having a too large value of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> and possible finite size effects, the matching condition actually relates only heavy quark action parameters. It fixes the relation of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> to <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>, or equivalently the ratio <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>S</mml:mi></mml:msub></mml:math></inline-formula>. In that way it is insensitive to both the finite lattice size and the actual value of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> up to <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> artifacts. Since the matching steps described so far were implemented only on the valence quark mass parameters of the unitary and OS actions using gauge ensembles with so far different values of the sea quark mass parameters, one still needs to generate new gauge configurations at the so-determined values of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula>. Now on these new ensembles it can be rechecked whether the condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> and the matching condition <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>t</mml:mi><mml:mi>m</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>, as well as the maximal twist condition Eq. <xref ref-type="disp-formula" rid="d7">(7)</xref> in the light quark sectors, are fulfilled with sufficient accuracy. If this happens not to be the case, the procedure has to be iterated.</p><p>More concretely, we start with an initial guess for the heavy quark mass parameters given by <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.1162</mml:mn></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.1223</mml:mn></mml:math></inline-formula>, which we deduce from a number of tuning runs on a lattice of size <inline-formula><mml:math display="inline"><mml:mn>2</mml:mn><mml:msup><mml:mn>4</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>×</mml:mo><mml:mn>48</mml:mn></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mn>3</mml:mn><mml:msup><mml:mn>2</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>×</mml:mo><mml:mn>64</mml:mn></mml:math></inline-formula> along the lines of Ref. <xref ref-type="bibr" rid="c52">[52]</xref>. These parameters are realized for the ensemble Th1.200.32.k2, which is moreover very close to maximal twist. We then employ OS fermions in the valence sector and vary the values of <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>—while maintaining condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula>—such that condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> is fulfilled. This is illustrated in Fig. <xref ref-type="fig" rid="f2">2</xref> for the Th1.200.32.k2 ensemble. By requiring that condition <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> is exactly fulfilled, we then fix the values of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>, finding <disp-formula id="d12"><mml:math display="block"><mml:mrow><mml:mi>a</mml:mi><mml:msubsup><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mn>0.01948</mml:mn><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>and</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mi>a</mml:mi><mml:msubsup><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi></mml:mrow><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mn>0.2299</mml:mn><mml:mo>.</mml:mo></mml:mrow></mml:math><label>(12)</label></disp-formula></p><fig id="f2"><object-id>2</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f2</object-id><label>FIG. 2.</label><caption><p>Tuning of the charm quark twisted mass parameter <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>c</mml:mi></mml:msub></mml:math></inline-formula> using the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> condition on the Th1.200.32.k2 ensemble. The figure is showing a subset out of the 25 measured <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>f</mml:mi><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:msub></mml:math></inline-formula> ratios, shown as the blue square points, using all combinations of five different values of <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>. The horizontal line illustrate the physical value of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula>. The 25 points are interpolated and here showed as the black straight line where <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math></inline-formula> is fixed.</p></caption><graphic xlink:href="e054518_2.eps"/></fig><p>As explained above, the values in Eq. <xref ref-type="disp-formula" rid="d12">(12)</xref> already determine <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula>. To determine <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula>, we first compute the kaon mass in the OS setup at <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula> used in the unitary setup and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> from Eq. <xref ref-type="disp-formula" rid="d12">(12)</xref>. Having found the OS kaon mass, we go back to the ensemble Th1.200.32.k2 and tune in the unitary heavy quark valence sector <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> such that we match the OS kaon mass. We then take the so found value of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub></mml:math></inline-formula> for our simulations on the target large volume lattice. In this process a useful guidance is provided by assuming <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>S</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.8</mml:mn></mml:math></inline-formula> known to be a typical value from our previous simulations. As we will discuss later, this assumption for <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>S</mml:mi></mml:msub></mml:math></inline-formula> turns out to be rather close to the values we determine on the cB211.072.64 ensembles. Our final result for the action parameters in the heavy sector of maximally twisted mass fermions then read <disp-formula id="d13"><mml:math display="block"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>σ</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.12469</mml:mn><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>and</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mi>δ</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.13151</mml:mn><mml:mo>.</mml:mo></mml:math><label>(13)</label></disp-formula>Due to the retuning of the heavy quark masses <inline-formula><mml:math display="inline"><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> has to be retuned as well. To this end, several ensembles with volumes of <inline-formula><mml:math display="inline"><mml:mn>3</mml:mn><mml:msup><mml:mn>2</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:mo>×</mml:mo><mml:mn>64</mml:mn></mml:math></inline-formula> at light twisted mass values of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:mn>0.002</mml:mn></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00125</mml:mn></mml:math></inline-formula> were generated to determine the critical hopping parameter for the simulation at <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00072</mml:mn></mml:math></inline-formula> resulting in <inline-formula><mml:math display="inline"><mml:msub><mml:mi>κ</mml:mi><mml:mrow><mml:mi>crit</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.1394265</mml:mn></mml:math></inline-formula>.</p><p>In this work, it turned out that we only needed one iteration of the above procedure using the Th1.200.32.k2 ensemble. After this first step, the tuning conditions for the heavy quark masses were checked again on the Th2.200.32.k2 ensemble (see Table <xref ref-type="table" rid="t2">II</xref>) and found to hold to a good accuracy within statistical errors. A similar finding holds also on our target ensemble cB211.072.64 ensembles. If we impose again an exact matching between <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and the unitary <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>t</mml:mi><mml:mi>m</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> on the two cB211.072.64 ensembles we find the ratio of the pseudoscalar to the scalar renormalization constants to be <disp-formula id="d14"><mml:math display="block"><mml:mfrac><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:msub><mml:mi>Z</mml:mi><mml:mi>S</mml:mi></mml:msub></mml:mfrac><mml:mo>=</mml:mo><mml:mn>0.813</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>.</mml:mo></mml:math><label>(14)</label></disp-formula>Using this value of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>S</mml:mi></mml:msub></mml:math></inline-formula> the values of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mrow><mml:mi>σ</mml:mi><mml:mo>,</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> of Eq. <xref ref-type="disp-formula" rid="d13">(13)</xref> are close to the corresponding parameters at the physical point (the cB211.072.64 ensembles) that match our tuning conditions. Indeed the actually employed sea quark mass parameters correspond to a <italic>sea</italic> strange (charm) quark mass 6% lighter (4% heavier) than those derived <italic>a posteriori</italic> from imposing the same tuning and matching conditions on the physical point ensembles. It is also very nice to observe that by enforcing these conditions with very high precision one would obtain at the physical point with <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>∼</mml:mo><mml:mn>0.08</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula> a kaon mass in isosymmetric QCD less than 1% smaller than its experimental value.</p></sec><sec id="s3c"><label>C.</label><title><inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> isospin-breaking lattice artifacts in the pion sector</title><p>An important aspect when working with twisted mass fermions at maximal twist is to keep the size of isospin violations small. This isospin breaking manifests itself by the fact that the neutral pion mass becomes lighter than the one of the charged pion. In leading order (LO) of chiral perturbation theory this effect is described by <disp-formula id="d15"><mml:math display="block"><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup><mml:mo>-</mml:mo><mml:msubsup><mml:mi>m</mml:mi><mml:msup><mml:mi>π</mml:mi><mml:mn>0</mml:mn></mml:msup><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mo>-</mml:mo><mml:mn>4</mml:mn><mml:msub><mml:mi>c</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:msup><mml:mi>sin</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi>ω</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>,</mml:mo></mml:math><label>(15)</label></disp-formula>with the twisted mass angle given by <inline-formula><mml:math display="inline"><mml:mi>ω</mml:mi><mml:mo>=</mml:mo><mml:mrow><mml:mi>atan</mml:mi></mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> a low energy constant characterizing the strength of <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>-effects of twisted mass fermions. As shown in Refs. <xref ref-type="bibr" rid="c5 c18">[5,18]</xref>, using a clover term the value of the low energy constant <inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> decreases. Indeed, employing a clover term, simulations at physical quark masses become possible as demonstrated in Ref. <xref ref-type="bibr" rid="c5">[5]</xref>. It turns out that <inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>&lt;</mml:mo><mml:mn>0</mml:mn></mml:math></inline-formula> for twisted mass fermions <xref ref-type="bibr" rid="c53">[53]</xref> leading to the Sharpe-Singleton scenario <xref ref-type="bibr" rid="c41">[41]</xref>.</p><p>In order to calculate the neutral pion mass one needs to compute disconnected two-point functions that are notoriously noisy. To suppress the noise in the computation of the two-point functions we use a combination of exact deflation, projecting out the 200 lowest lying eigenvalues, and 6144 stochastic volume sources corresponding to an eight-distance hierarchical probing <xref ref-type="bibr" rid="c54 c55">[54,55]</xref>. The disconnected correlator needed is given by <disp-formula id="d16"><mml:math display="block"><mml:msub><mml:mi>C</mml:mi><mml:mrow><mml:mi>d</mml:mi><mml:mi>i</mml:mi><mml:mi>s</mml:mi><mml:mi>c</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo indentalign="id" indenttarget="d16a1">=</mml:mo><mml:mo stretchy="false">⟨</mml:mo><mml:mover accent="true"><mml:mi>O</mml:mi><mml:mo stretchy="false">^</mml:mo></mml:mover><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mover accent="true"><mml:mi>O</mml:mi><mml:mo stretchy="false">^</mml:mo></mml:mover><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">⟩</mml:mo><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>with</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mspace linebreak="goodbreak"/><mml:mover accent="true"><mml:mi>O</mml:mi><mml:mo stretchy="false">^</mml:mo></mml:mover><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo indentalign="id" indenttarget="d16a1">=</mml:mo><mml:msup><mml:mi>D</mml:mi><mml:mrow><mml:mo>-</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo>-</mml:mo><mml:mo stretchy="false">⟨</mml:mo><mml:msup><mml:mi>D</mml:mi><mml:mrow><mml:mo>-</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo>,</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">⟩</mml:mo><mml:mo>,</mml:mo></mml:math><label>(16)</label></disp-formula>where the ensemble and time average of the vacuum contribution is subtracted from the disconnected operator. Note that we used global volume noise sources to extract the disconnected contribution; however, methods which do not subtract the vacuum expectation value explicitly could be more effective as pointed out in <xref ref-type="bibr" rid="c5 c6 c56">[5,6,56]</xref>. We have found that the disconnected contribution dominates the correlator for time distances <inline-formula><mml:math display="inline"><mml:mi>t</mml:mi><mml:mo stretchy="false">/</mml:mo><mml:mi>a</mml:mi><mml:mo>&gt;</mml:mo><mml:mn>10</mml:mn></mml:math></inline-formula>, as can be seen in Fig. <xref ref-type="fig" rid="f3">3</xref>. However we include the connected contribution in the plateau average, leading to a neutral pion mass given by <disp-formula id="d17"><mml:math display="block"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi>π</mml:mi><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:msup></mml:msub><mml:mo>=</mml:mo><mml:mn>0.044</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>9</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>.</mml:mo></mml:math><label>(17)</label></disp-formula>Note, that for the connected contribution small statistics of around 250 measurements are used, which results in a relatively large statistical error. The charged pion mass is straight forward to compute, and we find for the charged pion mass <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.05658</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>. This gives an isospin splitting in the pion mass of 22(16)% and the low energy constant <inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> of Eq. <xref ref-type="disp-formula" rid="d15">(15)</xref> reads <disp-formula id="d18"><mml:math display="block"><mml:mn>4</mml:mn><mml:msub><mml:mi>c</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo>=</mml:mo><mml:mo>-</mml:mo><mml:mn>0.0013</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>8</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>,</mml:mo></mml:math><label>(18)</label></disp-formula>assuming <inline-formula><mml:math display="inline"><mml:mi>ω</mml:mi><mml:mo>=</mml:mo><mml:mi>π</mml:mi><mml:mo stretchy="false">/</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula>. Thus, introducing a clover term for <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> twisted mass fermions suppresses isospin breaking effects effectively, i.e., by a factor of 6 compared to an <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> ensembles with twisted mass fermions without a clover term and a pion mass of 260 MeV at a similar lattice spacing of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>=</mml:mo><mml:mn>0.078</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula> <xref ref-type="bibr" rid="c53 c57">[53,57]</xref>, where it was found that the mass splitting is given by <inline-formula><mml:math display="inline"><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi>π</mml:mi><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:msup></mml:msub><mml:msup><mml:mo stretchy="false">)</mml:mo><mml:mn>2</mml:mn></mml:msup><mml:mo>-</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:msup><mml:mo stretchy="false">)</mml:mo><mml:mn>2</mml:mn></mml:msup><mml:mo>=</mml:mo><mml:mo>-</mml:mo><mml:mn>0.0077</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>4</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>. The suppression of the pion isospin breaking effects, thanks to the use of the clover term, is the underlying reason why we can perform our simulations at the physical point with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> flavors of quarks.</p><fig id="f3"><object-id>3</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f3</object-id><label>FIG. 3.</label><caption><p>Left: The correlator of the neutral pion versus <inline-formula><mml:math display="inline"><mml:mi>t</mml:mi><mml:mo stretchy="false">/</mml:mo><mml:mi>a</mml:mi></mml:math></inline-formula>. Right: The effective mass of the neutral pion. The shaded band shows the constant fit in the plateau range. The red triangle shows the data of the full correlator, while the blue squares the disconnected and the black stars the connected contribution.</p></caption><graphic xlink:href="e054518_3.eps"/></fig></sec></sec><sec id="s4"><label>IV.</label><title>PSEUDOSCALAR MESON SECTOR</title><p>In order to check, whether we are indeed at (or close to) the targeted physical situation, we studied the charged pion, the kaon and the D-meson masses and decay constants. These observables are rather straightforward to compute with good accuracy. A detailed description of the calculation of these quantities with twisted mass fermions can be found in Appendix <xref ref-type="app" rid="app1">A</xref>.</p><sec id="s4a"><label>A.</label><title>Light meson sector</title><p>The first goal of this section is to determine the value of the lattice spacing within the pion sector. The extracted value will then be compared to the one from a similar investigation in the nucleon sector in Sec. <xref ref-type="sec" rid="s5">V</xref>. In principle, the lattice spacing could be determined already from our cB211.072.64 target ensembles given in Table <xref ref-type="table" rid="t2">II</xref>, having a twisted mass parameter of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00072</mml:mn></mml:math></inline-formula> and yielding a pion mass to decay constant ratio of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>1.073</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>3</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>, which is rather close to the physical one. However, it is helpful to also use other ensembles, listed in Table <xref ref-type="table" rid="t2">II</xref>, which are all tuned to maximal twist, namely Th1.350.24.k2, Th2.200.32.k2, Th2.150.32.k2 in addition to the cB211.072.64 ensembles. By employing chiral perturbation theory (<inline-formula><mml:math display="inline"><mml:mrow><mml:mi>χ</mml:mi><mml:mi>PT</mml:mi></mml:mrow></mml:math></inline-formula>) to describe the quark mass dependence of the pion decay constant and pion mass, we obtain a robust result for the value of the lattice spacing. Since the ensembles that are not at the physical point have partly only a small volume, we include finite volume corrections from chiral perturbation theory to the <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>χ</mml:mi><mml:mi>PT</mml:mi></mml:mrow></mml:math></inline-formula> formulas used <xref ref-type="bibr" rid="c58">[58]</xref>. We depict in Fig. <xref ref-type="fig" rid="f4">4</xref> the ratio <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>f</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup></mml:math></inline-formula> and the pion decay constant itself as function of the light bare twisted quark mass.</p><fig id="f4"><object-id>4</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f4</object-id><label>FIG. 4.</label><caption><p>Left: The ratio <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>f</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup></mml:math></inline-formula> is plotted against <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula>. Right: The pion decay constant <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub></mml:math></inline-formula> is plotted against the light twisted mass parameter <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula>. The solid lines are fits to NLO chiral perturbation theory with the error as shaded band, see Eq. <xref ref-type="disp-formula" rid="d19">(19)</xref> and Eq. <xref ref-type="disp-formula" rid="d20">(20)</xref>. The dotted lines are fits for which the chiral logs are neglected. The pion mass and decay constant are corrected for by finite volume correction terms <xref ref-type="bibr" rid="c58 c59">[58,59]</xref> respectively.</p></caption><graphic xlink:href="e054518_4.eps"/></fig><p>In Fig. <xref ref-type="fig" rid="f4">4</xref> we also show the fits to NLO <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>χ</mml:mi><mml:mi>PT</mml:mi></mml:mrow></mml:math></inline-formula> <xref ref-type="bibr" rid="c60 c61 c62">[60–62]</xref>, which for the ratio <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>f</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup></mml:math></inline-formula> read <disp-formula id="d19"><mml:math display="block"><mml:mfrac><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup><mml:msubsup><mml:mi>f</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup></mml:mfrac><mml:mo>=</mml:mo><mml:mn>16</mml:mn><mml:msup><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mi>P</mml:mi><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>+</mml:mo><mml:mn>5</mml:mn><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mi>log</mml:mi><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mfrac><mml:msup><mml:msubsup><mml:mi>F</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mrow><mml:mi>F</mml:mi><mml:mi>V</mml:mi><mml:mi>E</mml:mi></mml:mrow></mml:msubsup><mml:mn>2</mml:mn></mml:msup><mml:msup><mml:msubsup><mml:mi>F</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mrow><mml:mi>F</mml:mi><mml:mi>V</mml:mi><mml:mi>E</mml:mi></mml:mrow></mml:msubsup><mml:mn>2</mml:mn></mml:msup></mml:mfrac></mml:math><label>(19)</label></disp-formula>and for the pion decay constant <disp-formula id="d20"><mml:math display="block"><mml:mi>a</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mi>a</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mi>R</mml:mi><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>-</mml:mo><mml:mn>2</mml:mn><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mi>log</mml:mi><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mn>1</mml:mn><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>F</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mrow><mml:mi>F</mml:mi><mml:mi>V</mml:mi><mml:mi>E</mml:mi></mml:mrow></mml:msubsup><mml:mo>,</mml:mo></mml:math><label>(20)</label></disp-formula>with the finite volume correction terms <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>F</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mrow><mml:mi>F</mml:mi><mml:mi>V</mml:mi><mml:mi>E</mml:mi></mml:mrow></mml:msubsup><mml:mo>,</mml:mo><mml:msubsup><mml:mi>F</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mrow><mml:mi>F</mml:mi><mml:mi>V</mml:mi><mml:mi>E</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> <xref ref-type="bibr" rid="c58">[58]</xref>. Here <inline-formula><mml:math display="inline"><mml:msub><mml:mi>ξ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:msub><mml:mi>B</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo stretchy="false">[</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mn>4</mml:mn><mml:mi>π</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:msup><mml:mo stretchy="false">)</mml:mo><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">]</mml:mo></mml:math></inline-formula> where <inline-formula><mml:math display="inline"><mml:msub><mml:mi>B</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>f</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula> are low energy constants. From the fits, we determine the values of <inline-formula><mml:math display="inline"><mml:mn>2</mml:mn><mml:msub><mml:mi>B</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>Z</mml:mi><mml:mi>P</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>4.52</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo>=</mml:mo><mml:mn>0.0502</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>3</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>. The fitting constants <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>P</mml:mi></mml:mrow></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>R</mml:mi></mml:mrow></mml:math></inline-formula> are related to the NLO low energy constants by <disp-formula id="d21"><mml:math display="block"><mml:mrow><mml:mi>P</mml:mi><mml:mo indentalign="id" indenttarget="d21a1">=</mml:mo><mml:mo>-</mml:mo><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>l</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:mo>-</mml:mo><mml:mn>4</mml:mn><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>l</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub><mml:mo>-</mml:mo><mml:mn>5</mml:mn><mml:mi>log</mml:mi><mml:msup><mml:mrow><mml:mo>(</mml:mo><mml:mfrac><mml:mrow><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup></mml:mrow><mml:mrow><mml:mn>4</mml:mn><mml:mi>π</mml:mi><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>and</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mspace linebreak="goodbreak"/><mml:mi>R</mml:mi><mml:mo indentalign="id" indenttarget="d21a1">=</mml:mo><mml:mn>2</mml:mn><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>l</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub><mml:mo>+</mml:mo><mml:mn>2</mml:mn><mml:mi>log</mml:mi><mml:msup><mml:mrow><mml:mo>(</mml:mo><mml:mfrac><mml:mrow><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup></mml:mrow><mml:mrow><mml:mn>4</mml:mn><mml:mi>π</mml:mi><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mo>.</mml:mo></mml:mrow></mml:math><label>(21)</label></disp-formula>We determine the finite volume correction terms by fixing the low energy constants using the results of Ref. <xref ref-type="bibr" rid="c38">[38]</xref>. For our target ensemble cB211.072.64 with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mi>L</mml:mi><mml:mo>=</mml:mo><mml:mn>3.62</mml:mn></mml:math></inline-formula> we find that the finite volume effects yield corrections of less than 0.5% for the pion mass and less than 0.5% for the pion decay constant. By using the fit functions from <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>χ</mml:mi><mml:mi>PT</mml:mi></mml:mrow></mml:math></inline-formula> and fixing the ratio <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mrow><mml:mi>π</mml:mi><mml:mo>,</mml:mo><mml:mi>phys</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>f</mml:mi><mml:mrow><mml:mi>π</mml:mi><mml:mo>,</mml:mo><mml:mi>phys</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msubsup><mml:mo>≡</mml:mo><mml:mn>1.034</mml:mn></mml:math></inline-formula> we find for the light twisted mass parameter <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mrow><mml:mo>ℓ</mml:mo><mml:mo>,</mml:mo><mml:mi>phys</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00067</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>. We then use this value in Eq. <xref ref-type="disp-formula" rid="d20">(20)</xref> to determine the lattice spacing by using the phenomenological value of the pion decay constant, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>f</mml:mi><mml:mrow><mml:mi>π</mml:mi><mml:mo>,</mml:mo><mml:mi>phen</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>130.41</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>20</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>MeV</mml:mi></mml:math></inline-formula> <xref ref-type="bibr" rid="c63">[63]</xref>. We get <disp-formula id="d22"><mml:math display="block"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub></mml:msub><mml:mo>=</mml:mo><mml:mn>0.07986</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>15</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mn>35</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi><mml:mo>,</mml:mo></mml:math><label>(22)</label></disp-formula>where the first error is the statistical and the second the systematic. We follow the procedure adopted in Ref. <xref ref-type="bibr" rid="c39">[39]</xref> for determining a systematic error by performing several different fits, adding or neglecting finite volume terms. Such fits employ e.g., the finite volume corrections of Ref. <xref ref-type="bibr" rid="c59">[59]</xref> using the calculated low energy constant <inline-formula><mml:math display="inline"><mml:msub><mml:mi>c</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> of Eq. <xref ref-type="disp-formula" rid="d18">(18)</xref> different orders in chiral perturbation theory and including or excluding the ensemble Th2.150.32.k2 due to larger finite size effects. The systematic error is then given by the deviations of these different fits from the central value given in Eq. <xref ref-type="disp-formula" rid="d22">(22)</xref>. Although we include ensembles like Th2.150.32.k2 or Th1.350.24.k2 which have large finite size effects of up to 8% in the pion decay constant, the systematic uncertainties are suppressed due to the fact that we are using ensembles close to physical quark masses which stabilize the fits. Thus this demonstrates the importance of working at physical quark masses. Moreover this is confirmed by an estimation of the lattice spacing which takes only the pion mass and decay constant from cB211.072.64 into account. Requiring a vanishing pion mass in the chiral limit, the lattice spacing and the physical twisted mass value can be fixed by assuming a linear dependence of <inline-formula><mml:math display="inline"><mml:mi>μ</mml:mi></mml:math></inline-formula> on <inline-formula><mml:math display="inline"><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>f</mml:mi><mml:mi>π</mml:mi><mml:mn>2</mml:mn></mml:msubsup></mml:math></inline-formula>. The so determined lattice spacing agrees with Eq. <xref ref-type="disp-formula" rid="d22">(22)</xref> and reads <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>=</mml:mo><mml:mn>0.0801</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>.</p></sec><sec id="s4b"><label>B.</label><title>Heavy meson sector</title><p>As discussed in Sec. <xref ref-type="sec" rid="s3b">III B</xref>, the heavy sea quark parameters used in the simulation are tuned by employing the ensemble Th1.200.32.k2. With these parameters the kaon mass on the cB211.072.64 ensembles is smaller as compared to the OS kaon mass using the parameters of Eq. <xref ref-type="disp-formula" rid="d12">(12)</xref>. By employing the tuning condition of Eq. <xref ref-type="disp-formula" rid="d11">(11)</xref> we therefore readjust the OS-parameters <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> following the tuning procedure of Sec. <xref ref-type="sec" rid="s3b">III B</xref>, to take the values <disp-formula id="d23"><mml:math display="block"><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mn>0.01892</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>13</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>and</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mi>a</mml:mi><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mn>0.2233</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>16</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math><label>(23)</label></disp-formula>for the cB211.072.64 lattices. The OS valence quark parameters are lower by around 2.4% compared to the values determined using the Th1.200.32.k2 ensemble [see Eq. <xref ref-type="disp-formula" rid="d12">(12)</xref>]. By using <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mrow><mml:mo>ℓ</mml:mo><mml:mo>,</mml:mo><mml:mi>phys</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.000674</mml:mn></mml:math></inline-formula> the strange to light quark mass ratio reads <disp-formula id="d24"><mml:math display="block"><mml:mfrac><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup><mml:msub><mml:mi>μ</mml:mi><mml:mi>l</mml:mi></mml:msub></mml:mfrac><mml:mo>=</mml:mo><mml:mfrac><mml:mrow><mml:mn>0.01892</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>13</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mrow><mml:mn>0.00067</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:mfrac><mml:mo>=</mml:mo><mml:mn>28.1</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>5</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>.</mml:mo></mml:math><label>(24)</label></disp-formula></p><p>The kaon and D-meson masses and the respective decay constants as well as the corresponding quantities for the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:math></inline-formula>-meson are all computed at three different values of <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula>. We use a linear interpolation of <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mn>2</mml:mn></mml:msubsup></mml:math></inline-formula>, <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mi>D</mml:mi></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:msub><mml:mi>D</mml:mi><mml:mi>s</mml:mi></mml:msub></mml:msub></mml:math></inline-formula> with respect to the heavy OS quark masses. Using the values for <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>s</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>μ</mml:mi><mml:mi>c</mml:mi><mml:mrow><mml:mi>OS</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> of Eq. <xref ref-type="disp-formula" rid="d24">(24)</xref> this allows us to determine the masses and decay constants for these mesons. In Fig. <xref ref-type="fig" rid="f5">5</xref> we show the decay constants of the kaon and the D-meson and compare them with the results extracted from the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> clover ensembles <xref ref-type="bibr" rid="c5">[5]</xref>. We employ 244 measurements for the cB211.072.64 and 100 for the Th2.200.32.k1 ensemble. The ratios of the kaon and D-meson masses to decay constants for the cB211.072.64 ensembles are found to be <disp-formula id="d25"><mml:math display="block"><mml:mfrac><mml:msub><mml:mi>m</mml:mi><mml:mi>K</mml:mi></mml:msub><mml:msub><mml:mi>f</mml:mi><mml:mi>K</mml:mi></mml:msub></mml:mfrac><mml:mo>=</mml:mo><mml:mn>3.188</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>7</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>and</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mfrac><mml:msub><mml:mi>m</mml:mi><mml:mi>D</mml:mi></mml:msub><mml:msub><mml:mi>f</mml:mi><mml:mi>D</mml:mi></mml:msub></mml:mfrac><mml:mo>=</mml:mo><mml:mn>8.88</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>11</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>,</mml:mo></mml:math><label>(25)</label></disp-formula>where the former ratio has a central value slightly larger than the physical ratio <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>f</mml:mi><mml:mi>K</mml:mi><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mn>3.162</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>18</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> <xref ref-type="bibr" rid="c64">[64]</xref>, while the latter agrees well within errors with the value <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>D</mml:mi><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>f</mml:mi><mml:mi>D</mml:mi><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mn>9.11</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>22</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> <xref ref-type="bibr" rid="c63">[63]</xref>. These results indicate that discretization effects for our setup are small in the heavy quark sector. For a more rigorous check, a direct calculation at different values of the lattice spacing will be carried out.</p><fig id="f5"><object-id>5</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f5</object-id><label>FIG. 5.</label><caption><p>The pseudoscalar decay constants in the heavy quark sector. The left panel shows the kaon decay constant, while the right panel shows the D-meson decay constant both versus the squared pion mass. The dashed vertical line indicates the physical value of the pion mass. The red squares are the measurements for the Th2.200.32.k1 and cB211.072.64 ensembles, while the blue triangles are for the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> clover twisted mass ensembles <xref ref-type="bibr" rid="c5">[5]</xref>. The scale is set via the pion decay constant.</p></caption><graphic xlink:href="e054518_5.eps"/></fig></sec></sec><sec id="s5"><label>V.</label><title>BARYON SECTOR</title><p>As another test, whether we are in the desired physical condition, we analyzed the nucleon mass which can also provide an independent determination of the lattice spacing, which can be compared to the one found in the meson sector. We measured the nucleon mass on the two cB211.072.64 ensembles by using interpolating fields containing the operator <disp-formula id="d26"><mml:math display="block"><mml:msub><mml:mi>J</mml:mi><mml:mi>p</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:msub><mml:mi>ε</mml:mi><mml:mrow><mml:mi>a</mml:mi><mml:mi>b</mml:mi><mml:mi>c</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msubsup><mml:mi>u</mml:mi><mml:mi>a</mml:mi><mml:mi>T</mml:mi></mml:msubsup><mml:mi>C</mml:mi><mml:msub><mml:mi>γ</mml:mi><mml:mn>5</mml:mn></mml:msub><mml:msub><mml:mi>d</mml:mi><mml:mi>b</mml:mi></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mi>u</mml:mi><mml:mi>c</mml:mi></mml:msub><mml:mo>,</mml:mo></mml:math><label>(26)</label></disp-formula>with <inline-formula><mml:math display="inline"><mml:mi>C</mml:mi><mml:mo>=</mml:mo><mml:msub><mml:mi>γ</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi>γ</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math></inline-formula> the charge conjugation matrix. We then constructed the two point correlation function <disp-formula id="d27"><mml:math display="block"><mml:mrow><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mi>p</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mfrac><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:mfrac><mml:mi>Tr</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo>±</mml:mo><mml:msub><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi mathvariant="bold">x</mml:mi></mml:mrow></mml:munder><mml:mo stretchy="false">⟨</mml:mo><mml:msub><mml:mrow><mml:mi>J</mml:mi></mml:mrow><mml:mrow><mml:mi>p</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi mathvariant="bold">x</mml:mi><mml:mo>,</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>J</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mi>p</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo>,</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">⟩</mml:mo><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(27)</label></disp-formula>which provides the nucleon mass in the large time limit. We used 50 APE smearing steps with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>α</mml:mi><mml:mrow><mml:mi>A</mml:mi><mml:mi>P</mml:mi><mml:mi>E</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.5</mml:mn></mml:math></inline-formula> <xref ref-type="bibr" rid="c65">[65]</xref> in combination with 125 Gaussian smearing steps with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>α</mml:mi><mml:mrow><mml:mtext>gauss</mml:mtext></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.2</mml:mn></mml:math></inline-formula> <xref ref-type="bibr" rid="c66 c67">[66,67]</xref> to enhance the overlap of the used point sources with the lowest state.</p><p>We extracted the nucleon mass for <inline-formula><mml:math display="inline"><mml:mi>t</mml:mi><mml:mo>≫</mml:mo><mml:mn>0</mml:mn></mml:math></inline-formula> by a plateau average over the effective mass <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>E</mml:mi><mml:mrow><mml:mi>eff</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mi>log</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>C</mml:mi><mml:mi>p</mml:mi></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo>+</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">/</mml:mo><mml:mspace linebreak="goodbreak"/><mml:msub><mml:mi>C</mml:mi><mml:mi>p</mml:mi></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> shown in Fig. <xref ref-type="fig" rid="f6">6</xref>. The plateau average of the nucleon mass, given by <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>N</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.3864</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>9</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> on the cB211.072.64 ensemble, is in agreement with a two-state fit with <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>N</mml:mi><mml:mo>,</mml:mo><mml:mn>2</mml:mn><mml:mi>s</mml:mi><mml:mi>t</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.3850</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>12</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> as shown in the left panel of Fig. <xref ref-type="fig" rid="f6">6</xref>.</p><fig id="f6"><object-id>6</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f6</object-id><label>FIG. 6.</label><caption><p>Left panel: The time dependence of the effective mass extracted from the nucleon correlator is shown. The green shaded band corresponds to the two state fit while the violet band illustrates the used plateau average. Right panel: The squared pion mass dependence of the nucleon mass is shown by comparing the nucleon mass from our target lattice cB211.072.64 to the values determined on the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> ETMC ensembles. The dotted line shows the fit by employing chiral perturbation theory at <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>p</mml:mi><mml:mn>3</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>.</p></caption><graphic xlink:href="e054518_6.eps"/></fig><sec id="s5a"><label>A.</label><title>Determination of the lattice spacing</title><p>As an alternative way to determine the lattice spacing, one can use the nucleon mass. A direct way would be to use the physical ratio from which, by using the (lattice) pion mass determined above, the lattice spacing can be estimated directly by the value of the lattice nucleon mass. Indeed, with the pion mass <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.05658</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> the nucleon to pion mass ratio <inline-formula><mml:math display="inline"><mml:mn>0.3864</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>9</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">/</mml:mo><mml:mn>0.05658</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mn>6.83</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> is close to its physical value of <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>m</mml:mi><mml:mi>N</mml:mi><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mn>0.9389</mml:mn><mml:mo stretchy="false">/</mml:mo><mml:mn>0.1348</mml:mn><mml:mo>=</mml:mo><mml:mn>6.965</mml:mn></mml:math></inline-formula> where we take the average of neutron and proton mass <xref ref-type="bibr" rid="c63">[63]</xref> and the pion mass in the isospin symmetric limit <xref ref-type="bibr" rid="c64">[64]</xref>. However, as in the case of the meson sector, using more data points at heavier pion masses and <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>χ</mml:mi><mml:mi>PT</mml:mi></mml:mrow></mml:math></inline-formula> to describe their quark mass dependence, a more robust result can be obtained. More concretely, we have employed chiral perturbation theory at <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>p</mml:mi><mml:mn>3</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> <xref ref-type="bibr" rid="c68 c69">[68,69]</xref> for the nucleon mass dependence on the pion mass, i.e., <disp-formula id="d28"><mml:math display="block"><mml:mrow><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>N</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>N</mml:mi></mml:mrow><mml:mrow><mml:mi>phys</mml:mi></mml:mrow></mml:msubsup><mml:mo>-</mml:mo><mml:mn>4</mml:mn><mml:msub><mml:mrow><mml:mi>b</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msubsup><mml:mo>-</mml:mo><mml:mfrac><mml:mrow><mml:mn>3</mml:mn><mml:msubsup><mml:mrow><mml:mi>g</mml:mi></mml:mrow><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow><mml:mrow><mml:mn>16</mml:mn><mml:mi>π</mml:mi><mml:msubsup><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow></mml:mfrac><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msubsup><mml:mo>.</mml:mo></mml:mrow></mml:math><label>(28)</label></disp-formula>Similar to <xref ref-type="bibr" rid="c70">[70]</xref>, where the authors observed that using previous <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> ensembles showed no detectable lattice cutoff effects in the nucleon and pion mass, we use the nucleon masses of the <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> ETMC ensembles without a clover term, determined in <xref ref-type="bibr" rid="c71">[71]</xref> to perform the chiral fit of Eq. <xref ref-type="disp-formula" rid="d28">(28)</xref>. In our analysis we neglect cutoff effects, which appear to be small and not visible within our statistical errors. The same holds true for finite volume effects, see <xref ref-type="bibr" rid="c70">[70]</xref>. We fixed <inline-formula><mml:math display="inline"><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.1304</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>GeV</mml:mi></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>g</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>1.2723</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>23</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> <xref ref-type="bibr" rid="c63">[63]</xref> in Eq. <xref ref-type="disp-formula" rid="d28">(28)</xref>. The resulting fit to Eq. <xref ref-type="disp-formula" rid="d28">(28)</xref> is shown in Fig. <xref ref-type="fig" rid="f6">6</xref> (right) and allows to determine the lattice spacing as <disp-formula id="d29"><mml:math display="block"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>N</mml:mi></mml:msub></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>1.778</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mn>0.08087</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>20</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mn>37</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi><mml:mo>.</mml:mo></mml:math><label>(29)</label></disp-formula>The first error is statistical while the second error is the deviation between the estimate obtained from Eq. <xref ref-type="disp-formula" rid="d28">(28)</xref> and taken the mass from the two-state fit. Note that the statistics of the nucleon correlator, thanks to the use of multiple inversion sources per gauge configuration, is 2 orders of magnitude larger than the one for the pion correlator. In this way the lattice spacing determination from the nucleon mass in Eq. <xref ref-type="disp-formula" rid="d29">(29)</xref> turns out to have a statistical error comparable to the one from the pion sector, see Eq. <xref ref-type="disp-formula" rid="d22">(22)</xref>.</p><sec id="s5a1"><label>1.</label><title><inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> isospin splitting in the baryon sector</title><p>The finite twisted mass value can result into a mass splitting of hadrons which are symmetric under the isospin symmetry of the light flavor doublet. As pointed out in Sec. <xref ref-type="sec" rid="s3a">III A</xref> this indeed leads to a sizable effect in the neutral-charged pion mass splitting. Here, we want to discuss the splitting in the baryon sector in the case of the <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula>-baryon employing the two cB211.072.64 ensembles. Note that for the used lattice size the lowest decay channel of the Delta baryon, which is a <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>nucleon</mml:mi><mml:mo>+</mml:mo><mml:mi>pion</mml:mi></mml:mrow></mml:math></inline-formula> state with correct parity, is heavier than the Delta baryon itself. Thus, for the simulations performed here, the Delta can be treated as a stable state.</p><p>We measured the <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula>-baryon correlator by using the following interpolating fields: <disp-formula id="d30"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>J</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mi>μ</mml:mi></mml:mrow></mml:msubsup><mml:mo>=</mml:mo><mml:mfrac><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:msqrt><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msqrt></mml:mrow></mml:mfrac><mml:msub><mml:mrow><mml:mi>ε</mml:mi></mml:mrow><mml:mrow><mml:mi>a</mml:mi><mml:mi>b</mml:mi><mml:mi>c</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">[</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:msubsup><mml:mrow><mml:mi>u</mml:mi></mml:mrow><mml:mrow><mml:mi>a</mml:mi></mml:mrow><mml:mrow><mml:mi>T</mml:mi></mml:mrow></mml:msubsup><mml:mi>C</mml:mi><mml:msup><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi></mml:mrow></mml:msup><mml:msub><mml:mrow><mml:mi>d</mml:mi></mml:mrow><mml:mrow><mml:mi>b</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mrow><mml:mi>u</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi></mml:mrow></mml:msub><mml:mo>+</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:msubsup><mml:mrow><mml:mi>u</mml:mi></mml:mrow><mml:mrow><mml:mi>a</mml:mi></mml:mrow><mml:mrow><mml:mi>T</mml:mi></mml:mrow></mml:msubsup><mml:mi>C</mml:mi><mml:msup><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi></mml:mrow></mml:msup><mml:msub><mml:mrow><mml:mi>u</mml:mi></mml:mrow><mml:mrow><mml:mi>b</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mrow><mml:mi>d</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">]</mml:mo><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(30)</label></disp-formula><disp-formula id="d31"><mml:math display="block"><mml:msubsup><mml:mi>J</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mrow><mml:mo>+</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mi>μ</mml:mi></mml:msubsup><mml:mo>=</mml:mo><mml:msub><mml:mi>ε</mml:mi><mml:mrow><mml:mi>a</mml:mi><mml:mi>b</mml:mi><mml:mi>c</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msubsup><mml:mi>u</mml:mi><mml:mi>a</mml:mi><mml:mi>T</mml:mi></mml:msubsup><mml:mi>C</mml:mi><mml:msup><mml:mi>γ</mml:mi><mml:mi>μ</mml:mi></mml:msup><mml:msub><mml:mi>u</mml:mi><mml:mi>b</mml:mi></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mi>u</mml:mi><mml:mi>c</mml:mi></mml:msub><mml:mo>.</mml:mo></mml:math><label>(31)</label></disp-formula>Note that <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>J</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>+</mml:mo></mml:msup><mml:mi>μ</mml:mi></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>J</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mrow><mml:mo>+</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mi>μ</mml:mi></mml:msubsup></mml:math></inline-formula> is symmetric under <inline-formula><mml:math display="inline"><mml:mi>u</mml:mi><mml:mo stretchy="false">→</mml:mo><mml:mi>d</mml:mi></mml:math></inline-formula> to <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>J</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mn>0</mml:mn></mml:msup><mml:mi>μ</mml:mi></mml:msubsup></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>J</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>-</mml:mo></mml:msup><mml:mi>μ</mml:mi></mml:msubsup></mml:math></inline-formula> respectively. We neglect the potential mixing of <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula> with the spin-<inline-formula><mml:math display="inline"><mml:mrow><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>2</mml:mn></mml:mrow></mml:math></inline-formula> component which is suppressed <xref ref-type="bibr" rid="c72">[72]</xref>. Thus the correlators for the <inline-formula><mml:math display="inline"><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mrow><mml:mo>+</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:math></inline-formula> is given by <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mi mathvariant="normal">Δ</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mi>Tr</mml:mi><mml:mo stretchy="false">[</mml:mo><mml:mi>C</mml:mi><mml:mo stretchy="false">]</mml:mo><mml:mo stretchy="false">/</mml:mo><mml:mn>3</mml:mn></mml:math></inline-formula> with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>C</mml:mi><mml:mrow><mml:mi>i</mml:mi><mml:mi>j</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mi>Tr</mml:mi><mml:mo stretchy="false">[</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:msub><mml:mi>γ</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">/</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">⟨</mml:mo><mml:msubsup><mml:mi>J</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mrow><mml:mo>+</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mi>i</mml:mi></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msubsup><mml:mover accent="true"><mml:mi>J</mml:mi><mml:mo stretchy="false">¯</mml:mo></mml:mover><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mrow><mml:mo>+</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mi>j</mml:mi></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">⟩</mml:mo><mml:mo stretchy="false">]</mml:mo></mml:math></inline-formula> and gives an average value of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi mathvariant="normal">Δ</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>0.5251</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>72</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> by using a plateau average over the effective mass. Now we define the splitting in the mass by <disp-formula id="d32"><mml:math display="block"><mml:mrow><mml:mi>δ</mml:mi><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>,</mml:mo><mml:mrow><mml:mi>eff</mml:mi></mml:mrow></mml:mrow></mml:msub><mml:mo indentalign="id" indenttarget="d32a1">=</mml:mo><mml:mi>log</mml:mi><mml:mrow><mml:mo>{</mml:mo><mml:mfrac><mml:mrow><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mi>R</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mi>R</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo>+</mml:mo><mml:mi>a</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:mfrac><mml:mo>}</mml:mo></mml:mrow><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>with</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mspace linebreak="goodbreak"/><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mi>R</mml:mi></mml:mrow></mml:msub><mml:mo indentalign="id" indenttarget="d32a1">=</mml:mo><mml:mfrac><mml:mrow><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>+</mml:mo><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>+</mml:mo><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi></mml:mrow><mml:mrow><mml:mo>-</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:mfrac><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(32)</label></disp-formula>where we average over the symmetric parts. In Fig. <xref ref-type="fig" rid="f7">7</xref> we show the effective relative mass splitting given by <inline-formula><mml:math display="inline"><mml:mi>δ</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>,</mml:mo><mml:mrow><mml:mi>eff</mml:mi></mml:mrow></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>+</mml:mo></mml:msup></mml:msub></mml:math></inline-formula>. In addition we plot the relative effective mass <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>eff</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> of the <inline-formula><mml:math display="inline"><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>+</mml:mo></mml:msup></mml:math></inline-formula> particle subtracted from its plateau average to illustrate where the plateau of the <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula>-baryon starts. We find that the relative splitting in the <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula> mass is <inline-formula><mml:math display="inline"><mml:mi>δ</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi mathvariant="normal">Δ</mml:mi></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>+</mml:mo></mml:msup></mml:msub><mml:mo>=</mml:mo><mml:mn>0.0098</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>65</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> and hence close to zero within errors. This result is in agreement with <xref ref-type="bibr" rid="c5">[5]</xref> where it was found that the isospin splitting of the twisted mass action in the baryon section is suppressed.</p><fig id="f7"><object-id>7</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f7</object-id><label>FIG. 7.</label><caption><p>Relative differences of the effective Delta baryon masses: The figure shows the relative difference given by <inline-formula><mml:math display="inline"><mml:mi>δ</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>,</mml:mo><mml:mrow><mml:mi>eff</mml:mi></mml:mrow></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>+</mml:mo></mml:msup></mml:msub></mml:math></inline-formula> (blue squares). To illustrate the beginning of the plateau we added the relative effective mass <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>eff</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>-</mml:mo><mml:msubsup><mml:mi>m</mml:mi><mml:mrow><mml:mi>eff</mml:mi></mml:mrow><mml:mrow><mml:mi>plateau</mml:mi></mml:mrow></mml:msubsup></mml:math></inline-formula> with <inline-formula><mml:math display="inline"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>eff</mml:mi></mml:mrow><mml:mrow><mml:mi>plateau</mml:mi></mml:mrow></mml:msubsup></mml:mrow></mml:math></inline-formula> is the plateau value <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:msup><mml:mi mathvariant="normal">Δ</mml:mi><mml:mo>+</mml:mo></mml:msup></mml:msub></mml:math></inline-formula> (black triangles).</p></caption><graphic xlink:href="e054518_7.eps"/></fig></sec></sec></sec><sec id="s6"><label>VI.</label><title>LATTICE SPACING</title><p>The lattice spacing can be evaluated by matching lattice observables to their physical counterparts. This has been done, as described in Secs. <xref ref-type="sec" rid="s4a">IV A</xref> and <xref ref-type="sec" rid="s5a">V A</xref>, in the meson sector by employing the pion decay constant and in the baryonic sector using the nucleon mass, respectively. Differences in the values obtained for the lattice spacing as determined using different physical observables can shed light on cutoff effects. We discuss in this section an additional method to determine the lattice spacing, which is provided by the gradient flow scale setting parameters <inline-formula><mml:math display="inline"><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula> <xref ref-type="bibr" rid="c73">[73]</xref> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>w</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula> <xref ref-type="bibr" rid="c74">[74]</xref>. Following the procedure described in these articles and in particular as applied to the twisted mass setup <xref ref-type="bibr" rid="c5">[5]</xref>, we extrapolate the gradient flow observables to the chiral limit using a fit ansatz linear in <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:msub><mml:mi>μ</mml:mi><mml:mo>ℓ</mml:mo></mml:msub></mml:math></inline-formula>, which corresponds to LO <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>χ</mml:mi><mml:mi>pt</mml:mi></mml:mrow></mml:math></inline-formula> <xref ref-type="bibr" rid="c75">[75]</xref>. The resulting curve is shown as Fig. <xref ref-type="fig" rid="f8">8</xref>. We follow a similar procedure for the extrapolation of <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>w</mml:mi><mml:mn>0</mml:mn><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup></mml:math></inline-formula>. We employ the values computed for the ensembles Th1.350.24.k2, Th2.200.32.k2, Th2.125.32.k1, cB211.072.64 and find <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>t</mml:mi><mml:mn>0</mml:mn><mml:mi>ch</mml:mi></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo>=</mml:mo><mml:mn>3.261</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msup><mml:msubsup><mml:mi>w</mml:mi><mml:mn>0</mml:mn><mml:mi>ch</mml:mi></mml:msubsup><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo>=</mml:mo><mml:mn>4.550</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>20</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula>. Using the phenomenological values of <inline-formula><mml:math display="inline"><mml:msqrt><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:msqrt><mml:mo>=</mml:mo><mml:mn>0.1465</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>25</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>w</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo>=</mml:mo><mml:mn>0.1755</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>18</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> <xref ref-type="bibr" rid="c74">[74]</xref> we deduce the following values for the lattice spacing: <disp-formula id="d33"><mml:math display="block"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:msub><mml:mo>=</mml:mo><mml:mn>0.0811</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>14</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:mtext>and</mml:mtext><mml:mspace depth="0.0ex" height="0.0ex" width="1em"/><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>w</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:msub><mml:mo>=</mml:mo><mml:mn>0.0823</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>8</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi><mml:mo>.</mml:mo></mml:math><label>(33)</label></disp-formula></p><fig id="f8"><object-id>8</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f8</object-id><label>FIG. 8.</label><caption><p>Left: Linear extrapolation of the gradient flow observable <inline-formula><mml:math display="inline"><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup></mml:math></inline-formula>. Right: Linear extrapolation of the gradient flow observable <inline-formula><mml:math display="inline"><mml:msubsup><mml:mi>w</mml:mi><mml:mn>0</mml:mn><mml:mn>2</mml:mn></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup></mml:math></inline-formula>. The solid line with the shaded violet band shows the linear extrapolation.</p></caption><graphic xlink:href="e054518_8.eps"/></fig><p>In Table <xref ref-type="table" rid="t4">IV</xref> we summarize the values of the lattice spacing as determined from the pion mass and decay constant, the nucleon mass and the gradient flow parameters <inline-formula><mml:math display="inline"><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>w</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:math></inline-formula>. As it can be noticed, there are small deviations of the lattice spacing between the meson and the baryons sector, and in any case they are comparable to the one we have observed in the simulations with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> flavors of quarks. That indicates that cutoff effects do not increase for our <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> flavor setup used here. We would like to stress, that we plan to carry out further simulations at different and, in particular, smaller values of the lattice spacing in future works.</p></sec><sec id="s7"><label>VII.</label><title>CONCLUSIONS</title><p>The first successful simulation of maximally twisted mass fermions with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> quark flavors at the physical values of the pion, the kaon and the D-meson masses has been presented. By having a lattice spacing of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>=</mml:mo><mml:mn>0.08029</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>41</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>, we find that the simulations are stable when performed with physical values of the quark mass parameters. In particular, we are able to carry out a demanding but smooth tuning procedure to maximal twist and to find the values of the light, strange, and charm bare quark masses, which correspond to the physical ones for the first two quark generations.</p><p>In our setup, which employs a clover term, the cutoff effects appear to be small. Several observations corroborate this conclusion: as already mentioned above, the simulations themselves are very stable; when fixing the quark mass parameters through the selected physical observables, other physical quantities, as collected in Table <xref ref-type="table" rid="t3">III</xref> come out to be consistent with their physical counterparts; the <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> effects originating from the isospin breaking of twisted mass fermions are small and significantly reduced compared to our earlier simulations with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> flavors at nonphysical pion masses; deviations of the lattice spacing from the meson sector, the baryon sector and gradient flow observables, as listed in Table <xref ref-type="table" rid="t4">IV</xref>, are small and of the same size as in our former <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn></mml:math></inline-formula> flavor simulations.</p><table-wrap id="t3" specific-use="style-1col"><object-id>III</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.t3</object-id><label>TABLE III.</label><caption><p>The masses and the decay constants of the charged pseudoscalar mesons as well as the plaquette <inline-formula><mml:math display="inline"><mml:mi>P</mml:mi></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> are presented.</p></caption><oasis:table frame="topbot"><oasis:tgroup cols="3"><oasis:colspec align="left" colname="col1" colsep="0" colwidth="100%"/><oasis:colspec align="right" colname="col3" colsep="0" colwidth=""/><oasis:colspec align="right" colname="col5" colsep="0" colwidth=""/><oasis:tbody><oasis:row rowsep="0"><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.05658</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>6</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>K</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.2014</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>4</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>D</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.738</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>3</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>1.0731</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>30</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>K</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mi>K</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>3.188</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>7</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>D</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mi>D</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>8.88</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>11</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row></oasis:tbody></oasis:tgroup></oasis:table><oasis:table frame="topbot"><oasis:tgroup cols="1"><oasis:colspec align="left" colname="col1" colsep="0"/><oasis:tbody><oasis:row rowsep="0"><oasis:entry align="center"><inline-formula><mml:math display="inline"><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PCAC</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.189</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>114</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:msup><mml:mrow><mml:mn>10</mml:mn></mml:mrow><mml:mrow><mml:mo>-</mml:mo><mml:mn>4</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry align="center"><inline-formula><mml:math display="inline"><mml:mrow><mml:mi>P</mml:mi><mml:mo>=</mml:mo><mml:mn>0.5543008</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>60</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row></oasis:tbody></oasis:tgroup></oasis:table></table-wrap><table-wrap id="t4" specific-use="style-1col"><object-id>IV</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.t4</object-id><label>TABLE IV.</label><caption><p>We give the values of the lattice spacing determined by using different physical quantities as inputs, including in the errors the input systematic uncertainties. The final value of the lattice spacing is derived via a weighted average of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub></mml:msub></mml:math></inline-formula> and <inline-formula><mml:math display="inline"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>N</mml:mi></mml:msub></mml:msub></mml:math></inline-formula> where for the final error a 100% correlated data is assumed <xref ref-type="bibr" rid="c76">[76]</xref>. The residual systematic uncertainty on the lattice spacing, which stems from higher order cutoff effects, should be of relative size <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> and looks numerically smaller than 2%.</p></caption><oasis:table frame="topbot"><oasis:tgroup cols="3"><oasis:colspec align="left" colname="col1" colsep="0" colwidth="23%"/><oasis:colspec align="left" colname="col2" colsep="0" colwidth="28%"/><oasis:colspec align="left" colname="col3" colsep="0" colwidth="49%"/><oasis:thead><oasis:row><oasis:entry valign="top">Physical quantity</oasis:entry><oasis:entry align="center" valign="top">Lattice spacing [fm]</oasis:entry><oasis:entry align="center" valign="top">Lattice input from cB211.072.64</oasis:entry></oasis:row></oasis:thead><oasis:tbody><oasis:row rowsep="0"><oasis:entry><inline-formula><mml:math display="inline"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry>0.0811(14)</oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:msub><mml:mrow><mml:msub><mml:mrow><mml:mi>t</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mrow><mml:mi>a</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mo stretchy="false">|</mml:mo></mml:mrow><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00072</mml:mn></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>3.246</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>7</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry><inline-formula><mml:math display="inline"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>w</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry>0.0823(8)</oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:msub><mml:mrow><mml:msubsup><mml:mrow><mml:mi>w</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msubsup><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mrow><mml:mi>a</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mo stretchy="false">|</mml:mo></mml:mrow><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00072</mml:mn></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>4.512</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>16</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry><inline-formula><mml:math display="inline"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>f</mml:mi><mml:mi>π</mml:mi></mml:msub></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry>0.07986(38)</oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">|</mml:mo></mml:mrow><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00072</mml:mn></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.05272</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>10</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry><inline-formula><mml:math display="inline"><mml:msub><mml:mi>a</mml:mi><mml:msub><mml:mi>m</mml:mi><mml:mi>N</mml:mi></mml:msub></mml:msub></mml:math></inline-formula></oasis:entry><oasis:entry>0.08087(44)</oasis:entry><oasis:entry><inline-formula><mml:math display="inline"><mml:mrow><mml:msub><mml:mrow><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>N</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">|</mml:mo></mml:mrow><mml:mrow><mml:mi>a</mml:mi><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>ℓ</mml:mo></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>0.00072</mml:mn></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mn>6.829</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>19</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula></oasis:entry></oasis:row><oasis:row rowsep="0"><oasis:entry>average</oasis:entry><oasis:entry>0.08029(41)</oasis:entry><oasis:entry/></oasis:row></oasis:tbody></oasis:tgroup></oasis:table></table-wrap><p>This work focuses on the tuning procedure both to maximal twist and to the physical values of the quark masses. We include the pseudoscalar meson masses and decay constants as well as the nucleon and <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Δ</mml:mi></mml:math></inline-formula> masses, in order to demonstrate that we indeed reach the targeted physical setup. We are planning to compute many more quantities in the future connected to hadron structure, scattering phenomena, electroweak observables and heavy quark decay amplitudes. In addition, we have already performed the tuning for a second, finer lattice spacing, and we are in the process of generating configurations. The combination of results for various physical quantities from the present lattice spacing of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>≈</mml:mo><mml:mn>0.08</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>, from the ongoing finer lattice spacing and from an already existing lattice spacing of <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>≈</mml:mo><mml:mn>0.1</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>, which is however not exactly at the physical point, will allow us to explicitly check the size of cutoff effects and eventually take the continuum limit.</p><p>We thus conclude that we have given a successful demonstration that simulations of maximally twisted mass fermions with <inline-formula><mml:math display="inline"><mml:msub><mml:mi>N</mml:mi><mml:mi>f</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:math></inline-formula> quark flavors can be carried out with all quarks of the first two generations tuned to their physical values. This clearly opens the path for the ETM collaboration to perform simulations towards the continuum limit with a rich research program being relevant for phenomenology and ongoing and planned experiments.</p></sec></body><back><ack><title>ACKNOWLEDGMENTS</title><p>We would like to thank all members of the ETM Collaboration for a productive collaboration. This project has received funding from the Horizon 2020 research and innovation program of the European Commission under the Marie Sklodowska-Curie Grant Agreement No. 642069. S. B. is supported by this program. J. F. gratefully acknowledges financial support from the PRACE Fourth and Fifth Implementation Phase (PRACE-4IP extension, PRACE-5IP) program of the European Commission under Grants Agreement No. 653838 and No. 730913. The authors gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for funding the project <italic>pr74yo</italic> by providing computing time on the GCS Supercomputer SuperMUC at Leibniz Supercomputing Centre (<ext-link ext-link-type="uri" xlink:href="www.lrz.de">www.lrz.de</ext-link>), where the main simulations were performed. Part of the results were obtained using Piz Daint at Centro Svizzero di Calcolo Scientifico (CSCS), via project with id <italic>s702</italic>. We thank the staff of LRZ and CSCS for access to the computational resources and for their constant support as well as the Julich Supercomputing Centre (JSC) for the tape storage. Part of this work was supported by the DFG Sino-German <italic>CRC110</italic>.</p></ack><app-group><app id="app1"><label>APPENDIX A:</label><title>MESONIC CORRELATORS</title><p>In general, the charged 2-point pseudoscalar correlators can be defined by <disp-formula id="da1"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow><mml:mrow><mml:mi>q</mml:mi><mml:mo>,</mml:mo><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mo stretchy="false">⟨</mml:mo><mml:msubsup><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mi>q</mml:mi><mml:mo>,</mml:mo><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mo>±</mml:mo></mml:mrow></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msubsup><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mi>q</mml:mi><mml:mo>,</mml:mo><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mo>±</mml:mo></mml:mrow></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mn>0</mml:mn><mml:msup><mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mrow><mml:mi>†</mml:mi></mml:mrow></mml:msup><mml:mo stretchy="false">⟩</mml:mo></mml:mrow></mml:math><label>(A1)</label></disp-formula>using the interpolating field <disp-formula id="da2"><mml:math display="block"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mi>q</mml:mi><mml:mo>,</mml:mo><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mo>±</mml:mo></mml:mrow></mml:msubsup><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo indentalign="id" indenttarget="da2a1">=</mml:mo><mml:munder><mml:mrow><mml:mo>∑</mml:mo></mml:mrow><mml:mrow><mml:mi mathvariant="bold">x</mml:mi></mml:mrow></mml:munder><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mi>q</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi mathvariant="bold">x</mml:mi><mml:mo>,</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mi>i</mml:mi><mml:msub><mml:mrow><mml:mi>γ</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mo>±</mml:mo></mml:mrow></mml:msup><mml:msub><mml:mrow><mml:mi>χ</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi mathvariant="bold">x</mml:mi><mml:mo>,</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>,</mml:mo><mml:mspace depth="0.0ex" height="0.0ex" width="2em"/><mml:mspace linebreak="goodbreak"/><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mo>±</mml:mo></mml:mrow></mml:msup><mml:mo indentalign="id" indenttarget="da2a1">=</mml:mo><mml:mfrac><mml:mrow><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:mo>±</mml:mo><mml:mi>i</mml:mi><mml:msup><mml:mrow><mml:mi>τ</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:mfrac><mml:mo>,</mml:mo></mml:mrow></mml:math><label>(A2)</label></disp-formula>with the quark flavors <inline-formula><mml:math display="inline"><mml:mrow><mml:mi>q</mml:mi><mml:mo>,</mml:mo><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup><mml:mo>∈</mml:mo><mml:mo stretchy="false">{</mml:mo><mml:mo>ℓ</mml:mo><mml:mo>,</mml:mo><mml:mi>s</mml:mi><mml:mo>,</mml:mo><mml:mi>c</mml:mi><mml:mo stretchy="false">}</mml:mo></mml:mrow></mml:math></inline-formula>. For sufficiently large times the charged pseudoscalar correlator is dominated by the lowest energy, such that <disp-formula id="da3"><mml:math display="block"><mml:mrow><mml:mi>C</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>t</mml:mi><mml:msub><mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>t</mml:mi><mml:mo>≫</mml:mo><mml:mi>a</mml:mi><mml:mo>,</mml:mo><mml:mo stretchy="false">(</mml:mo><mml:mi>T</mml:mi><mml:mo>-</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>≫</mml:mo><mml:mi>a</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="true">→</mml:mo></mml:mrow></mml:mover></mml:mrow></mml:msub><mml:mfrac><mml:mrow><mml:msubsup><mml:mrow><mml:mi>G</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mrow><mml:mi>e</mml:mi></mml:mrow><mml:mrow><mml:mo>-</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub><mml:mi>t</mml:mi></mml:mrow></mml:msup><mml:mo>+</mml:mo><mml:msup><mml:mrow><mml:mi>e</mml:mi></mml:mrow><mml:mrow><mml:mo>-</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>T</mml:mi><mml:mo>-</mml:mo><mml:mi>t</mml:mi><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:mrow></mml:math><label>(A3)</label></disp-formula>and the mass <inline-formula><mml:math display="inline"><mml:msub><mml:mi>m</mml:mi><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> and matrix element <inline-formula><mml:math display="inline"><mml:msub><mml:mi>G</mml:mi><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mo stretchy="false">|</mml:mo><mml:mo stretchy="false">⟨</mml:mo><mml:msub><mml:mn>1</mml:mn><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">|</mml:mo><mml:msubsup><mml:mi>P</mml:mi><mml:mrow><mml:mi>q</mml:mi><mml:mo>,</mml:mo><mml:msup><mml:mi>q</mml:mi><mml:mo>′</mml:mo></mml:msup></mml:mrow><mml:mo>±</mml:mo></mml:msubsup><mml:mo stretchy="false">|</mml:mo><mml:mn>0</mml:mn><mml:mo stretchy="false">⟩</mml:mo><mml:mo stretchy="false">|</mml:mo></mml:math></inline-formula> can be extracted in a standard way via plateau averages for a large time extent. In the case of maximal twist the matrix element <inline-formula><mml:math display="inline"><mml:msub><mml:mi>G</mml:mi><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> is directly connected to the pseudoscalar decay constant by <xref ref-type="bibr" rid="c1 c2">[1,2]</xref> <disp-formula id="da4"><mml:math display="block"><mml:mrow><mml:msub><mml:mrow><mml:mi>f</mml:mi></mml:mrow><mml:mrow><mml:mi>π</mml:mi></mml:mrow></mml:msub><mml:mo>=</mml:mo><mml:mfrac><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mi>q</mml:mi></mml:mrow></mml:msub><mml:mo>+</mml:mo><mml:msub><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>q</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mrow><mml:mi>G</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:mi>sinh</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mi>PS</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:mfrac><mml:mo>.</mml:mo></mml:mrow></mml:math><label>(A4)</label></disp-formula>Due to the flavor mixing in case of the mass nondegenerate twisted mass operator we adopt a nonunitary setup <xref ref-type="bibr" rid="c3">[3]</xref> for the heavy quark doublet, namely the Osterwalder-Seiler fermion regularization <xref ref-type="bibr" rid="c51">[51]</xref>. As shown in <xref ref-type="bibr" rid="c3">[3]</xref>, this mixed action introduces effects which are only of order <inline-formula><mml:math display="inline"><mml:mi mathvariant="script">O</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> and are hence suppressed for small <inline-formula><mml:math display="inline"><mml:mi>μ</mml:mi></mml:math></inline-formula> and fine lattice spacings. The OS fermions correspond to the twisted mass discretization in single flavor space, where <inline-formula><mml:math display="inline"><mml:mi>μ</mml:mi><mml:mo>=</mml:mo><mml:mo>±</mml:mo><mml:msub><mml:mi>μ</mml:mi><mml:mi>q</mml:mi></mml:msub></mml:math></inline-formula>. The sign of <inline-formula><mml:math display="inline"><mml:mi>μ</mml:mi></mml:math></inline-formula> is always chosen such that the two valence quarks in the interpolating fields Eq. <xref ref-type="disp-formula" rid="da2">(A2)</xref> have opposite signs.</p></app><app id="app2"><label>APPENDIX B:</label><title>AUTOCORRELATION</title><p>The autocorrelation of the Hybrid Monte Carlo algorithm increases critically for very fine lattice spacings with <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>&lt;</mml:mo><mml:mn>0.05</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>. This can be seen in the freezing of the topological charge <xref ref-type="bibr" rid="c77">[77]</xref>. For our lattice with <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>∼</mml:mo><mml:mn>0.08</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula> we found that the topological charge can fluctuate between the different sectors leading to small autocorrelation times of <inline-formula><mml:math display="inline"><mml:msub><mml:mi>τ</mml:mi><mml:mrow><mml:mi>int</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mi>Q</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mn>13</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>5</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mrow><mml:mo stretchy="false">[</mml:mo><mml:mi>MDU</mml:mi><mml:mo stretchy="false">]</mml:mo></mml:mrow></mml:math></inline-formula>. As pointed out in <xref ref-type="bibr" rid="c78">[78]</xref> the energy density at finite flow times develops larger autocorrelation times in the regime with <inline-formula><mml:math display="inline"><mml:mi>a</mml:mi><mml:mo>≳</mml:mo><mml:mn>0.05</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>fm</mml:mi></mml:math></inline-formula>. Although we have relative small statistics we calculated the integrated autocorrelation time for the plaquette and the gradient flow observables <inline-formula><mml:math display="inline"><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup></mml:math></inline-formula> as shown in Fig. <xref ref-type="fig" rid="f9">9</xref> by using the <inline-formula><mml:math display="inline"><mml:mi mathvariant="normal">Γ</mml:mi></mml:math></inline-formula>-method <xref ref-type="bibr" rid="c79">[79]</xref>. We found a dependence on the (charged) pion mass that can be described by <disp-formula id="db1"><mml:math display="block"><mml:msub><mml:mi>τ</mml:mi><mml:mrow><mml:mi>int</mml:mi></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msub><mml:mi>m</mml:mi><mml:mi>π</mml:mi></mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mo>=</mml:mo><mml:mi>A</mml:mi><mml:mfrac><mml:mn>1</mml:mn><mml:msubsup><mml:mi>m</mml:mi><mml:mi>π</mml:mi><mml:mi>b</mml:mi></mml:msubsup></mml:mfrac><mml:mo>,</mml:mo></mml:math><label>(B1)</label></disp-formula>with <inline-formula><mml:math display="inline"><mml:mi>b</mml:mi><mml:mo>=</mml:mo><mml:mn>2.2</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>5</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> for the plaquette while <inline-formula><mml:math display="inline"><mml:mi>b</mml:mi><mml:mo>=</mml:mo><mml:mn>2.0</mml:mn><mml:mo stretchy="false">(</mml:mo><mml:mn>7</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math></inline-formula> for <inline-formula><mml:math display="inline"><mml:msub><mml:mi>t</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:mo stretchy="false">/</mml:mo><mml:msup><mml:mi>a</mml:mi><mml:mn>2</mml:mn></mml:msup></mml:math></inline-formula>. A possible explanation for the observed charged pion mass dependence of the autocorrelation time <inline-formula><mml:math display="inline"><mml:msub><mml:mi>τ</mml:mi><mml:mrow><mml:mi>int</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> is that approaching the physical pion point at a fixed lattice spacing leads us to work not far from a phase transition point at a nonzero twisted quark mass where the neutral pion mass vanishes <xref ref-type="bibr" rid="c80 c81 c82">[80–82]</xref>. Although the isospin splitting is suppressed in our case, observables like the gradient flow observables show an increase with the inverse of the squared pion mass. This behavior is also seen in the PCAC mass, where moderate integrated autocorrelation times were found which can be clearly seen in the Monte Carlo history (see right panel of Fig. <xref ref-type="fig" rid="f1">1</xref>). However in other quantities like the pseudoscalar mass, the pseudoscalar decay constant or nucleon observables <inline-formula><mml:math display="inline"><mml:msub><mml:mi>τ</mml:mi><mml:mrow><mml:mi>int</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> is very small and a quark mass dependence can be not observed.</p><fig id="f9"><object-id>9</object-id><object-id pub-id-type="doi">10.1103/PhysRevD.98.054518.f9</object-id><label>FIG. 9.</label><caption><p>The figure shows the integrated autocorrelation <inline-formula><mml:math display="inline"><mml:msub><mml:mi>τ</mml:mi><mml:mrow><mml:mi>int</mml:mi></mml:mrow></mml:msub></mml:math></inline-formula> of the ensembles at maximal twist (from right to left Th1.350.24.k1, Th2.200.32.k2, Th2.125.32.k1, cB211.072.64 for both cases). 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