Showing papers in "Computer Physics Communications in 2021"

TL;DR: VASPKIT as mentioned in this paper is a command-line program that aims at providing a robust and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code.

TL;DR: The irvsp program as mentioned in this paper computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone.

TL;DR: Perturbo as mentioned in this paper is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials, which can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient.

TL;DR: Kira 2.0 as discussed by the authors is the most recent version of Kira, which is a state-of-the-art integral reduction algorithm for C++ programs with support for user-provided systems of equations.

TL;DR: Zhang et al. as mentioned in this paper presented the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab- initio data, can drive extremely large-scale molecular dynamics (MD) simulation with ab initio accuracy.

TL;DR: A substantially accelerated approach for the evaluation of anharmonic interatomic force constants via employing machine-learning interatomic potentials (MLIPs) trained over short ab initio molecular dynamics trajectories is proposed, with remarkable accuracy.

TL;DR: TopoAna as discussed by the authors is a physics process analysis program with C++, ROOT, and LaTeX, which implements the functionalities of component analysis and signal identification with many kinds of fine, customizable classification and matching algorithms.

TL;DR: DiffExp as discussed by the authors is a Mathematica package for integrating families of Feynman integrals order-by-order in the dimensional regulator from their systems of differential equations, in terms of one-dimensional series expansions along lines in phase-space, which are truncated at a given order in the line parameter.

TL;DR: TB2J as discussed by the authors is a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya, between atoms of magnetic crystals from the results of density functional calculations.

TL;DR: An implementation within GiNaC is reported on to evaluate iterated integrals related to elliptic Feynman integrals numerically to arbitrary precision within the region of convergence of the series expansion of the integrand.

TL;DR: Libra is designed for the reduction to $\epsilon$-form of the differential systems which appear in multiloop calculations, and contains tools to determine the minimal list of coefficients in the asymptotics of the original master integrals.

TL;DR: The Nonrad code that implements the first-principles approach for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process is presented and an approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented.

TL;DR: The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix obtained from any ab-initio density-functional theory (DFT) code.

TL;DR: In this paper, the authors present a new version of the C++ library FireFly for the interpolation of rational functions, which is applied to a Feynman integral reduction to showcase the runtime improvements achieved.

TL;DR: The CGMF code implements the Hauser-Feshbach statistical nuclear reaction model to follow the de-excitation of fission fragments by successive emissions of prompt neutrons and $\gamma$ rays, and the Monte Carlo technique is used to facilitate the analysis of complex distributions and correlations among the prompt fission observables.

TL;DR: The major upgrade is the implementation of the computation of the baryon asymmetry of the Universe (at present for the C2HDM) in two different approximation, called the FH and the VIA approach.

TL;DR: STREAmS shows very good strong scalability and essentially ideal weak scalability up to 2048 GPUs, paving the way to simulations in the genuine high-Reynolds number regime, possibly at friction Reynolds number $Re_{\tau} > 10^4$.

TL;DR: RESPACK as mentioned in this paper is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters.

TL;DR: The first public version of Caravel, a C++17 framework for the computation of multi-loop scattering amplitudes in quantum field theory, based on the numerical unitarity method is presented.

TL;DR: This major upgrade of the ARC library introduces support for divalent atoms and adds new methods for working with atom-surface interactions, for modelling ultracold atoms in optical lattices and for calculating valence electron wave functions and dynamic polarisabilities.

TL;DR: HepMC3 as mentioned in this paper is a next-generation framework for MCEG event record encoding and manipulation, which builds on the functionality of its widely-used predecessors to enable more sophisticated algorithms for event-record analysis.

TL;DR: The Code SkyAx solving the Hartree–Fock equations in two spatial dimensions assuming axial symmetry is presented, which implements the widely used Skyrme forces as interaction model and offers in addition to include the pairing interaction through the BCS theory.

TL;DR: SpaceGroupIrep as discussed by the authors is a Mathematica program package for irreducible representations (IRs) of space groups in BC convention, i.e. the convention used in the mathematical theory of symmetry in solids.

TL;DR: The PyR@TE as discussed by the authors tool is a Python tool for the computation of renormalization group equations for general, non-supersymmetric gauge theories, which is based on the work of Lyonnet and Schienbein.

TL;DR: PyXtal as mentioned in this paper is a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems, which can automatically find a suitable combination of Wyckoff positions with a step-wise merging scheme.

TL;DR: SModelS as discussed by the authors is an automatized tool enabling the fast interpretation of simplified model results from the LHC within any model of new physics respecting a Z 2 -symmetry.

TL;DR: This paper presents a new event generator, MARLEY, which is designed to better address the simulation needs of the low-energy (tens of MeV and below) neutrino community and is written in C++14 with an optional interface to the popular ROOT data analysis framework.

TL;DR: Paris as mentioned in this paper is a finite volume code for simulations of immiscible multifluid or multiphase flows, where the interface separating the different fluids is tracked by a Front-Tracking (FT) method, or by a Volume-of-Fluid (VOF) method.

TL;DR: The Scalar Auxiliary Variable (SAV) approach is used for achieving two efficient, decoupled, and linear numerical schemes, where a new scalar auxiliary variable is introduced to reformulate the model.

TL;DR: The MAISE-NET project as mentioned in this paper is an open-source package for ab initio structure evolution (MAISE), which is based on an evolutionary algorithm applicable for nanoparticles, films, and bulk crystals.