Seven zero nine zero computer program for determination of precision lattice constants
Computer program for calculation of lattice parameters for cubic, tetragonal, and hexagonal crystals - magnesium oxide and aluminum oxide
Leipold, M. H.↗
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SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations
The rise of exascale supercomputers has fueled competition among GPU vendors, driving lattice QCD developers to write code that supports multiple APIs. Moreover, new developments in algorithms and physics research require frequent updates to existing software. These challenges have to be balanced against constantly changing personnel. At the same time, there is a wide range of applications for HISQ fermions in QCD studies. This situation encourages the development of software featuring a HISQ action that is flexible, high-performing, open source, easy to use, and easy to adapt. In this technical paper, we explain the design strategy, provide implementation details, list available algorithms and modules, and show key performance indicators for SIMULATeQCD, a simple multi-GPU lattice code for large-scale QCD calculations, mainly developed and used by the HotQCD collaboration. The code is publicly available on GitHub.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Calculating the two-photon exchange contribution to K L → μ + μ − decay
We present a theoretical framework within which both the real and imaginary parts of the complex, two-photon exchange amplitude contributing to K L → μ + μ − decay can be calculated using lattice quantum chromodynamics. The real part of this two-photon amplitude is of approximately the same size as that coming from a second-order weak strangeness-changing neutral-current process. Thus a test of the standard model prediction for this second-order weak process depends on an accurate result of this two-photon amplitude. A limiting factor of our proposed method comes from low-energy three-particle π π γ states. The contribution from these states will be significantly distorted by the finite volume of our calculation—a distortion for which there is no available correction. However, a simple estimate of the contribution of these three-particle states suggests their contribution to be at most a few percent allowing their neglect in a lattice calculation with a 10% target accuracy. Published by the American Physical Society 2024
Astronomy & Astrophysics↗
Universality driven analytic structure of QCD crossover: radius of convergence and QCD critical point
Recent lattice QCD calculations show strong indications that the crossover of QCD at zero baryon chemical potential (µB) is a remnant of the second order chiral phase transition. The non-universal parameters needed to map temperature T and µ B to the universal properties of the second order chiral phase transition were determined by lattice QCD calculations. Motivated by these advances, first, we discuss the analytic structure of the partition function - the so-called Yang-Lee edge singularity - in the QCD crossover regime, solely based on universal properties. Then, utilizing the lattice calculated non-universal parameters, we map this singularity to the real T and complex µ B plane, in order to find the radius of convergence for a Taylor series expansion of QCD partition function around µ B = 0 in the QCD crossover regime. Our most important findings are: (i) An universality-based estimate of the radius of convergence around µ B = 0; (ii) Universality and lattice QCD based constraints on the location of the QCD critical point in the T - µ B plane.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Coupled-channel J − − meson resonances from lattice QCD
We extend an earlier calculation within lattice QCD of excited light meson resonances with J P C = 1 − − , 2 − − , 3 − − at the S U ( 3 ) flavor point in the representation, by considering the representation. In this case the resonances appear in coupled-channel amplitudes, which we determine, establishing the relative strength of pseudoscalar-pseudoscalar to pseudoscalar-vector decays. Combining the new octet results with the prior results for the singlet, we perform a plausible extrapolation to the physical quark mass, and compare to experimental ρ J ⋆ , K J ⋆ , ω J ⋆ and ϕ J ⋆ resonances. Published by the American Physical Society 2024
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Direct CP violation and the ΔI=1/2 rule in K→ππ decay from the standard model
We present a lattice QCD calculation of the Δ I = 1 / 2 , K → π π decay amplitude A 0 and ϵ ' , the measure of direct C P violation in K → π π decay, improving our 2015 calculation [1] of these quantities. Both calculations were performed with physical kinematics on a 32 3 × 64 lattice with an inverse lattice spacing of a - 1 = 1.3784 ( 68 ) GeV . However, the current calculation includes nearly 4 times the statistics and numerous technical improvements allowing us to more reliably isolate the π π ground state and more accurately relate the lattice operators to those defined in the standard model. We find Re ( A 0 ) = 2.99 ( 0.32 ) ( 0.59 ) × 10 - 7 GeV and Im ( A 0 ) = - 6.98 ( 0.62 ) ( 1.44 ) × 10 - 11 GeV , where the errors are statistical and systematic, respectively. The former agrees well with the experimental result Re ( A 0 ) = 3.3201 ( 18 ) × 10 - 7 GeV . These results for A 0 can be combined with our earlier lattice calculation of A 2 [2] to obtain Re ( ϵ ' / ϵ ) = 21.7 ( 2.6 ) ( 6.2 ) ( 5.0 ) × 10 - 4 , where the third error represents omitted isospin breaking effects, and Re ( A 0 ) / Re ( A 2 ) = 19.9 ( 2.3 ) ( 4.4 ) . The first agrees well with the experimental result of Re ( ϵ ' / ϵ ) = 16.6 ( 2.3 ) × 10 - 4 . A comparison of the second with the observed ratio Re ( A 0 ) / Re ( A 2 ) = 22.45 ( 6 ) , demonstrates the standard model origin of this “ Δ I = 1 / 2 rule” enhancement.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Two-pion contribution to the hadronic vacuum polarization with staggered quarks
We present results from the first lattice QCD calculation of the two-pion contributions to the light-quark connected vector-current correlation function obtained from staggered-quark operators. We employ the MILC Collaboration’s gauge-field ensemble with 2 + 1 + 1 flavors of highly improved staggered sea quarks at a lattice spacing of a ≈ 0.15 fm with a light sea-quark mass at its physical value. The two-pion contributions allow for a refined determination of the noisy long-distance tail of the vector-current correlation function, which we use to compute the light-quark connected contribution to hadronic vacuum polarization (HVP) with improved statistical precision. We compare our results with traditional noise-reduction techniques used in lattice QCD calculations of the light-quark connected HVP, namely, the so-called fit and bounding methods. We observe a factor of roughly 3 improvement in the statistical precision in the determination of the HVP contribution to the muon’s anomalous magnetic moment over these approaches. We also lay the group theoretical groundwork for extending this calculation to finer lattice spacings with increased numbers of staggered two-pion taste states.
Lahert, Shaun [Utah U.; Illinois U., Urbana] (ORCI↗
First principles calculations in support of Pu aging: calculating the effects of lattice imperfections on thermodynamics
Plutonium (Pu) has, in theory, well defined crystal structures: its atoms are arranged in regular spatial patterns. But Pu is radioactive, and as its nuclei decay those regular spatial patterns are interrupted. The interruptions are lattice imperfections, which are known to affect how materials respond to their environment. To adequately model Pu, we need to know which lattice imperfections are present, how they interact with each other, and how they affect the material’s response to its environment. The work presented here aims to use density functional theory (DFT) calculations to begin to answer the latter, in particular, how individual lattice imperfections affect measurable effects including thermal expansion (the change in volume in response to a change in temperature), heat capacity (the amount of thermal energy needed to change a material’s temperature), and elastic moduli (a material’s resistance to applied stresses). Pu poses many computational challenges. The $\textit{f}$ electrons require special attention. Of all the elements, Pu has the largest number of electrons that must be included in the calculations. Thermal effects require calculating the phonons (the lattice vibrations), which for systems containing lattice imperfections demand large, complex computational cells - but computational resources limit the size and complexity. With careful restructuring of how the calculations are performed, all these challenges have been met to enable calculations that provide insight into how lattice imperfections affect Pu’s response to its environment. Reported here are the computational challenges and the advances developed to meet them, along with the first results showing the strong effect that one prototype lattice imperfection (an interstitial Pu atom in a delta-phase Pu lattice) has on Pu’s response to its environment.
36 MATERIALS SCIENCE↗
Magnon damping in the zigzag phase of the Kitaev-Heisenberg- Γ model on a honeycomb lattice
We calculate dispersions and damping of the magnetic excitations in the model that is relevant to a description of the magnetic properties of iridium oxides α-Li 2 IrO 3 and Na 2 IrO 3 , and Ru-based materials such as α-RuCl 3 . Focusing on the parameter regime with the zigzag spin pattern in the ground state that is consistent with experiments, we are able to obtain explicit analytical expressions for magnon energies and eigenstates and go beyond the standard linear spin-wave theory approximation by calculating magnon damping and demonstrating its role in the dynamical structure factor. Here, we show that the magnon damping effects in both Born and self-consistent approximations are very significant, underscoring the importance of nonlinear magnon coupling in interpreting broad features in the neutron-scattering spectra.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Gluon unpolarized, polarized, and transversity GPDs from lattice QCD: Lorentz-covariant parametrization
We identify the matrix elements necessary to determine the leading-twist gluon generalized parton distributions (GPDs) H g , E g , H ˜ g , E ˜ g , H g T , E g T , H ˜ g T , E ˜ g T in lattice QCD calculations. We present a method to achieve a Lorentz-covariant parameterization of the matrix elements in terms of a linearly independent basis of tensor structures. This parameterization is crucial for projecting lattice QCD matrix elements onto light cone distributions. For the first time, we determine the corresponding components that project onto the linear combinations of invariant amplitudes, which reduce to the different gluon GPDs in the light cone limit and enable their separation in a lattice QCD calculation for spin-0 and spin- 1 2 hadrons. Hence, this work lays the foundation for the numerical determination of the gluon GPDs from first-principle lattice QCD calculations, directly advancing our understanding of the mass and spin structures and mechanical properties of the nucleon, as well as the physics underlying deeply virtual Compton scattering and deeply virtual meson production in a range of experimental processes. Published by the American Physical Society 2025
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Pion and kaon PDFs from lattice QCD via large momentum effective theory and short-distance factorization
In this paper, we present a first-principles lattice-QCD calculation of the unpolarized quark PDF for the pion and the kaon. The lattice data rely on matrix elements calculated for boosted mesons coupled to non-local operators containing a Wilson line. The calculations on this lattice ensemble correspond to two degenerate light, a strange, and a charm quark (𝑁 𝑓 = 2 + 1 + 1), using maximally twisted mass fermions with a clover term. The lattice volume is 32 3 × 64, with a lattice spacing of 0.0934 fm, and a pion mass of 260 MeV. Matrix elements are calculated for hadron boosts of |𝑃 3 | = 0, 0.41, 0.83, 1.25, 1.66, and 2.07 GeV. To match lattice QCD results to their light-cone counterparts, we employ two complementary frameworks: the large-momentum effective theory (LaMET) and the short-distance factorization (SDF). Using these approaches in parallel, we also test the lattice data to identify methodology-driven systematics. Results are presented for the standard quark PDFs, as well as the valence sector. Beyond obtaining the PDFs, we also explore the possibility of extracting information on SU(3) flavor-symmetry-breaking effects. For LaMET, we also parametrize the momentum dependence to obtain the infinite-momentum PDFs. Since the present calculation is performed on a single ensemble at a pion mass of 260 MeV and fixed lattice spacing, the uncertainties reported are statistical only, and systematic uncertainties remain to be addressed in future multi-ensemble studies.
Miller, Joshua [Temple University, Philadelphia, P↗
Modified lattice-statics approach to dislocation calculations. II - Application
The atomic structure of a screw dislocation core of the 110 line type in aluminum is calculated by the modified lattice-statics method developed in the preceding paper. The method includes anharmonic as well as harmonic forces and permits relaxation of the atoms in all three dimensions. All forces used in the present calculations were derived from a first-principles interatomic pair potential obtained via pseudopotential theory. Several significant differences from the ordinary lattice statics results are noted, including the displacement field, Peierl's energy barrier, and the equilibrium core-center location.
Esterling, D. M.↗
Extracting the Pion Distribution Amplitude from Lattice QCD through Pseudo-Distributions
The Light-Cone Distribution Amplitude (LCDA) encodes the non-perturbative information of the leading Fock component of the hadron wave function, therefore required for processes including exclusive hadron production. As the Pseudo-Nambu-Goldstone boson of QCD, the nonperturbative structure of the pion is of particular interest. Progress on the Lattice QCD calculation of the pion LCDA on O(a) -improved Wilson fermion ensembles at several lattice spacings is presented. Excited-state systematics are taken into account within a Bayesian Model Averaging framework. A Renormalization-Group-Invariant (RGI) ratio of matrix elements is formed for further extraction of the pion LCDA.
Kovner, Daniel↗
Pade approximant calculation of the singularity in the magnetic susceptibility of an ising square lattice
Pade approximation calculation of singularity in magnetic susceptibility of Ising square lattice
LATTICE↗
Calculating Buckling And Vibrations Of Lattice Structures
BUNVIS-RG computer program designed to calculate vibration frequencies or buckling loads of prestressed lattice structures used in outer space. For buckling and vibration problems, BUNVIS-RG calculates deadload axial forces caused in members by any combination of externally-applied static point forces and moments at nodes, axial preload or prestrain in members, and such acceleration loads as those due to gravity. BUNVIS-RG is FORTRAN 77 computer program implemented on CDC CYBER and VAX computer.
Anderson, M. S.↗
Transverse momentum-dependent parton distributions for longitudinally polarized nucleons from domain wall fermion calculations at the physical pion mass
Previous Lattice QCD calculations of nucleon transverse momentum-dependent parton distribu?tions (TMDs) focused on the case of transversely polarized nucleons, and thus did not encompass two leading-twist TMDs associated with longitudinal polarization, namely, the helicity TMD and the worm-gear TMD corresponding to transversely polarized quarks in a longitudinally polarized nucleon. Based on a definition of TMDs via hadronic matrix elements of quark bilocal operators containing staple-shaped gauge connections, TMD observables characterizing the aforementioned two TMDs are evaluated, utilizing an RBC/UKQCD domain wall fermion ensemble at the physical pion mass.
Engelhardt, Michael↗
Thermal Neutron Scattering Law for Beryllium Hydride and Critical Mass Calculations
The thermal neutron scattering law (TSL) for crystalline beryllium hydride (BeH 2 ) is developed from first-principles ab initio lattice dynamics calculations and the impact of neutron thermalization in this material on critical mass is estimated. BeH 2 has a body-centered orthorhombic crystal structure with 12 molecules per unit cell and a theoretical density of 0.755 g/cm 3 . The vibrational (phonon) densities of states for H and Be bound in BeH 2 are determined using VASP density functional theory and PHONON lattice dynamics calculations. The TSLs for H bound in BeH 2 , H(BeH 2 ), and Be bound in BeH 2 , Be(BeH 2 ), are then evaluated in the incoherent approximation from the calculated H and Be partial phonon density of states using FLASSH. Finally, critical mass as a function of 235 U loading density for bare and reflected BeH 2 moderated spheres is predicted from MC21 Monte Carlo neutron transport calculations using ENDF/B-VIII.0 cross sections and the H(BeH 2 ) and Be(BeH 2 ) TSL evaluations. Comparisons are made to water (H 2 O), polyethylene (CH 2 ), and beryllium oxide (BeO) as moderators. These critical mass predictions are a refinement upon the prior work by Rao and Srinivasan that neglected thermal neutron scattering effects. The minimum critical mass of a BeH 2 moderated assembly is estimated to be 0.207 kg 235 U for a 0.20 m thick BeO reflected sphere and 0.178 kg 235 U for a 0.40 m thick BeO reflected sphere.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Primitive to conventional geometry projection for efficient phonon transport calculations
Abstract The primitive Wigner-Seitz cell and corresponding first Brillouin zone (FBZ) are typically used in calculations of lattice vibrational and transport properties as they contain the smallest number of degrees of freedom and thus have the cheapest computational cost. However, in complex materials, the FBZ can take on irregular shapes where lattice symmetries are not apparent. Thus, conventional cells (with more atoms and regular shapes) are often used to describe materials, though dynamical and transport calculations are more expensive. Here we discuss an efficient anharmonic lattice dynamic method that maps conventional cell dynamics to primitive cell dynamics based on translational symmetries. Such symmetries have not been utilized in typical lattice dynamical calculations. This leads to phase interference conditions that act like conserved quantum numbers and a conservation rule for phonon scattering that is hidden in conventional dynamics which significantly reduces the computational cost. We demonstrate this method for phonon transport in a variety of materials with inputs from first-principles calculations and attribute its efficiency to reduced scattering phase space and fewer summations in scattering matrix element calculations.
36 MATERIALS SCIENCE↗