Computer Physics Communications

Article	Citations
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales	4620
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code	3176
FeynCalc 9.3: New features and improvements	356
Irvsp: To obtain irreducible representations of electronic states in the VASP	195
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity	192
Integral reduction with Kira 2.0 and finite field methods	156
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics	139
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution	132
TB2J: A python package for computing magnetic interaction parameters	124
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy	114
qvasp: A flexible toolkit for VASP users in materials simulations	106
TopoAna: A generic tool for the event type analysis of inclusive Monte-Carlo samples in high energy physics experiments	92
AMFlow: A Mathematica package for Feynman integrals computation via auxiliary mass flow	92
DiffExp, a Mathematica package for computing Feynman integrals in terms of one-dimensional series expansions	81
SPHinXsys: An open-source multi-physics and multi-resolution library based on smoothed particle hydrodynamics	76
STREAmS: A high-fidelity accelerated solver for direct numerical simulation of compressible turbulent flows	75
MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials	69
Nonrad: Computing nonradiative capture coefficients from first principles	67
LieART 2.0 – A Mathematica application for Lie Algebras and Representation Theory	66
NESSi: The Non-Equilibrium Systems Simulation package	58
PyXtal: A Python library for crystal structure generation and symmetry analysis	55
RESPACK: An ab initio tool for derivation of effective low-energy model of material	55
ElTools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials	54
HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory	52
Libra: A package for transformation of differential systems for multiloop integrals	51

Interpolation of dense and sparse rational functions and other improvements in FireFly	51
FIESTA5: Numerical high-performance Feynman integral evaluation	49
Fission fragment decay simulations with the CGMF code	47
The Axial Hartree–Fock + BCS Code SkyAx	43
SudoDEM: Unleashing the predictive power of the discrete element method on simulation for non-spherical granular particles	43
DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM	43
ms2: A molecular simulation tool for thermodynamic properties, release 4.0	43
The Z1+ package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems	43
IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures	42
FindBounce: Package for multi-field bounce actions	42
São Paulo potential version 2 (SPP2) and Brazilian nuclear potential (BNP)	42
MagneticTB: A package for tight-binding model of magnetic and non-magnetic materials	41
MultivariateApart: Generalized partial fractions	40
ARC 3.0: An expanded Python toolbox for atomic physics calculations	39
PANNA: Properties from Artificial Neural Network Architectures	39
Bayesian optimization package: PHYSBO	39
PyR@TE 3	39
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator	37
Simple and efficient volume merging method for triply periodic minimal structures	37
DREAM: A fluid-kinetic framework for tokamak disruption runaway electron simulations	36
HiggsTools: BSM scalar phenomenology with new versions of HiggsBounds and HiggsSignals	36
Cosmo36
Numerical evaluation of iterated integrals related to elliptic Feynman integrals	34
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization	34
PETOOL v2.0: Parabolic Equation Toolbox with evaporation duct models and real environment data	33
High-fidelity multi-physics coupling study on advanced heat pipe reactor	33
PArallel, Robust, Interface Simulator (PARIS)	33
ELSI — An open infrastructure for electronic structure solvers	33
The software design of Gridap: A Finite Element package based on the Julia JIT compiler	33
Heterogeneous CPU+GPU parallelization for high-accuracy scale-resolving simulations of compressible turbulent flows on hybrid supercomputers	32
SpaceGroupIrep: A package for irreducible representations of space group	32
A variant of stabilized-scalar auxiliary variable (S-SAV) approach for a modified phase-field surfactant model	31
GroupMath: A Mathematica package for group theory calculations	31
MAISE: Construction of neural network interatomic models and evolutionary structure optimization	31
The HepMC3 event record library for Monte Carlo event generators	30
PArthENoPE revolutions	30
JAX-Fluids: A fully-differentiable high-order computational fluid dynamics solver for compressible two-phase flows	30
FeynGame	29
Magneto-thermal evolution of neutron stars with coupled Ohmic, Hall and ambipolar effects via accurate finite-volume simulations	29
HEAPS: A user-friendly tool for the design and exploration of high-entropy alloys based on semi-empirical parameters	29
Mammography and breast tomosynthesis simulator for virtual clinical trials	29
MFDFA: Efficient multifractal detrended fluctuation analysis in python	29
Track finding at Belle II	29
Large-scale flow simulations using lattice Boltzmann method with AMR following free-surface on multiple GPUs	29
BSMPT v2 a tool for the electroweak phase transition and the baryon asymmetry of the universe in extended Higgs Sectors	28
SHape Analyser for Particle Engineering (SHAPE): Seamless characterisation and simplification of particle morphology from imaging data	28
Three-dimensional method of characteristics/diamond-difference transport analysis method in STREAM for whole-core neutron transport calculation	28
Deep learning for thermal plasma simulation: Solving 1-D arc model as an example	28
GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems	27
Expansion by regions with pySecDec	27

UCNS3D: An open-source high-order finite-volume unstructured CFD solver	27
Development of high-fidelity neutron transport code STREAM	27
viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations	27
HighPT: A tool for high-p Drell-Yan tails beyond the standard model	26
ElasTool: An automated toolkit for elastic constants calculation	26
FLAME: A library of atomistic modeling environments	26
Fully Geant4 compatible package for the simulation of Dark Matter in fixed target experiments	26
Efficient GPU implementation of the Particle-in-Cell/Monte-Carlo collisions method for 1D simulation of low-pressure capacitively coupled plasmas	26
Particlization in fluid dynamical simulations of heavy-ion collisions: The iS3D module	26
GraphIAST: A graphical user interface software for Ideal Adsorption Solution Theory (IAST) calculations	26
WannSymm: A symmetry analysis code for Wannier orbitals	26
DRalgo: A package for effective field theory approach for thermal phase transitions	26
Evaluation of Feynman integrals with arbitrary complex masses via series expansions	26
The LISE package: Solvers for static and time-dependent superfluid local density approximation equations in three dimensions	25
ULYSSES: Universal LeptogeneSiS Equation Solver	25
FSEI-GPU: GPU accelerated simulations of the fluid–structure–electrophysiology interaction in the left heart	25
Drift reduced Landau fluid model for magnetized plasma turbulence simulations in BOUT++ framework	25
Simulating low-energy neutrino interactions with MARLEY	24
Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations	24
H-COUP Version 2: A program for one-loop corrected Higgs boson decays in non-minimal Higgs sectors	24
AICON2: A program for calculating transport properties quickly and accurately	24
MAXIM: Metasurfaces-oriented electromagnetic wave simulation software with intuitive graphical user interfaces	24
Eilmer: An open-source multi-physics hypersonic flow solver	24
Perturbation approach to ab initio effective mass calculations	23
Complete Lagrangian and set of Feynman rules for scalar leptoquarks	23
Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python	22
: A high-order discontinuous Galerkin solver for flow simulations and multi-physics applications	22
udkm1Dsim – a Python toolbox for simulating 1D ultrafast dynamics in condensed matter	22
Spin-1 spin–orbit- and Rabi-coupled Bose–Einstein condensate solver	22
Quantum Self-Consistent Ab-Initio Lattice Dynamics	22
Efficient, decoupled, and second-order unconditionally energy stable numerical schemes for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures	22
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level	22
Automated tip functionalization via machine learning in scanning probe microscopy	22
Caravel: A C++ framework for the computation of multi-loop amplitudes with numerical unitarity	22
DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry	22
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics	21
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages	20
FeynGKZ: A Mathematica package for solving Feynman integrals using GKZ hypergeometric systems	20
ALPACA - a level-set based sharp-interface multiresolution solver for conservation laws	20
Numerical algorithm based on regularized equations for incompressible flow modeling and its implementation in OpenFOAM	20
Coupling of an SPH-based solver with a multiphysics library	20
tapir: A tool for topologies, amplitudes, partial fraction decomposition and input for reductions	20
ARTEMIS: Ab initio restructuring tool enabling the modelling of interface structures	20
Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for representing multidimensional functions with machine-learned lower-dimensional terms allowing insigh	20
A SModelS interface for pyhf likelihoods	19
EDIpack: A parallel exact diagonalization package for quantum impurity problems	19
elsepa—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules (New Version Announcement)	19
A new code for the numerical simulation of relativistic flows on supercomputers by means of a low-dissipation scheme	19
OpenSBLI: Automated code-generation for heterogeneous computing architectures applied to compressible fluid dynamics on structured grids	19
GITR: An accelerated global scale particle tracking code for wall material erosion and redistribution in fusion relevant plasma–material interactions	19
STREAmS-2.0: Supersonic turbulent accelerated Navier-Stokes solver version 2.0	19
GENE-X: A full-f gyrokinetic turbulence code based on the flux-coordinate independent approach	19
Multi-objective optimization strategies for radiation shielding design with genetic algorithm	19
A GPU-accelerated fluid–structure-interaction solver developed by coupling finite element and lattice Boltzmann methods	19
Twister: Construction and structural relaxation of commensurate moiré superlattices	19
Models of configurationally-complex alloys made simple	19
PaScaL_TDMA: A library of parallel and scalable solvers for massive tridiagonal systems	18
eQE 2.0: Subsystem DFT beyond GGA functionals	18
TBPLaS: A tight-binding package for large-scale simulation	18
gSeaGen: The KM3NeT GENIE-based code for neutrino telescopes	18
Mi3-GPU: MCMC-based inverse Ising inference on GPUs for protein covariation analysis	18
FORTRESS: FORTRAN programs for solving coupled Gross–Pitaevskii equations for spin–orbit coupled spin-1 Bose–Einstein condensate	18
“pyGDM” - new functionalities and major improvements to the python toolkit for nano-optics full-field simulations	18
Single-step Monte Carlo criticality algorithm	18
Finite spatial-grid effects in energy-conserving particle-in-cell algorithms	18
Linear and nonlinear benchmarks between the CLT code and the M3D-C1 code for the 2/1 resistive tearing mode and the 1/1 resistive kink mode	18
ElecTra code: Full-band electronic transport properties of materials	17
A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules	17
LBfoam: An open-source software package for the simulation of foaming using the Lattice Boltzmann Method	17
Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum	17
Self-consistent GW method: O(N) algorithm for polarizability and self energy	17
SOMAFOAM: An OpenFOAM based solver for continuum simulations of low-temperature plasmas	17
On a novel fully-decoupled, linear and second-order accurate numerical scheme for the Cahn–Hilliard–Darcy system of two-phase Hele–Shaw flow	16
FluTAS: A GPU-accelerated finite difference code for multiphase flows	16
PyCSP: A Python package for the analysis and simplification of chemically reacting systems based on Computational Singular Perturbation	16
The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes	16
qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions	16
DeepBHCP: Deep neural network algorithm for solving backward heat conduction problems	16
OptiSMOKE++: A toolbox for optimization of chemical kinetic mechanisms	16
cij: A Python code for quasiharmonic thermoelasticity	16

MFC: An open-source high-order multi-component, multi-phase, and multi-scale compressible flow solver	16
A TensorFlow simulation framework for scientific computing of fluid flows on tensor processing units	16
NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems	16
A Bayesian traction force microscopy method with automated denoising in a user-friendly software package	16
lifex-cfd: An open-source computational fluid dynamics solver for cardiovascular applications	16
Fourier continuation method for incompressible fluids with boundaries	16
Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion density	16
DensityTool: A post-processing tool for space- and spin-resolved density of states from VASP	15
ana_cont: Python package for analytic continuation	15
A new field solver for modeling of relativistic particle-laser interactions using the particle-in-cell algorithm	15
Tropical Feynman integration in the Minkowski regime	15
Soft and transferable pseudopotentials from multi-objective optimization	15
Non-linear eigenvalue problems with GetDP and SLEPc: Eigenmode computations of frequency-dispersive photonic open structures	15
FeynMaster: A plethora of Feynman tools	15
Optimized cycle basis in volume integral formulations for large scale eddy-current problems	15
VELAS: An open-source toolbox for visualization and analysis of elastic anisotropy	15
KLIFF: A framework to develop physics-based and machine learning interatomic potentials	15
Calculation of 1D and 2D densities in VMD: A flexible and easy-to-use code	14
Comparative study of state-of-the-art matrix-product-state methods for lattice models with large local Hilbert spaces without U(1) symmetry	14
py-fmas: A python package for ultrashort optical pulse propagation in terms of forward models for the analytic signal	14
TripleK: A Mathematica package for evaluating triple-K integrals and conformal correlation functions	14
CONUNDrum: A program for orbital-free density functional theory calculations	14
OpenFSI: A highly efficient and portable fluid–structure simulation package based on immersed-boundary method	14
nuSQuIDS: A toolbox for neutrino propagation	14
Anisotropic fluid dynamical simulations of heavy-ion collisions	14
SimpleBounce: A simple package for the false vacuum decay	14
mbsolve: An open-source solver tool for the Maxwell-Bloch equations	14
kMap.py: A Python program for simulation and data analysis in photoemission tomography	14
Chemical Kinetics Bayesian Inference Toolbox (CKBIT)	14
Dynamic load balancing with enhanced shared-memory parallelism for particle-in-cell codes	14
Numerical scattering amplitudes with pySecDec	14
REvolver: Automated running and matching of couplings and masses in QCD	14
Efficient numerical scheme for a new hydrodynamically-coupled conserved Allen–Cahn type Ohta–Kawaski phase-field model for diblock copolymer melt	14
HiPACE++: A portable, 3D quasi-static particle-in-cell code	14
Procrustes: A python library to find transformations that maximize the similarity between matrices	14
Parallel finite-element codes for the simulation of two-dimensional and three-dimensional solid–liquid phase-change systems with natural convection	14
An implicit particle-in-cell model based on anisotropic immersed-finite-element method	13
ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors	13
Modal analysis of electromagnetic resonators: User guide for the MAN program	13
On the performance of a highly-scalable Computational Fluid Dynamics code on AMD, ARM and Intel processor-based HPC systems	13
Arbitrarily high-order structure-preserving schemes for the Gross–Pitaevskii equation with angular momentum rotation	13
The multi-dimensional Hermite-discontinuous Galerkin method for the Vlasov–Maxwell equations	13
Slow manifolds of classical Pauli particle enable structure-preserving geometric algorithms for guiding center dynamics	13
MCBTE: A variance-reduced Monte Carlo solution of the linearized Boltzmann transport equation for phonons	13
PyLCP: A Python package for computing laser cooling physics	13
QTRAJ 1.0: A Lindblad equation solver for heavy-quarkonium dynamics	13
Strategies for particle resampling in PIC simulations	13
The Monte Carlo Program KKMC, for the Lepton or Quark Pair Production at LEP/SLC Energies—Updates of electroweak calculations	13
GPU-accelerated simulations of quantum annealing and the quantum approximate optimization algorithm	13
Axially-deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (IV) hfbtho (v4.0): A new version of the program	13
AMMCR: Ab initio model for mobility and conductivity calculation by using Rode Algorithm	13
A generalized external circuit model for electrostatic particle-in-cell simulations	13
PARCE: Protocol for Amino acid Refinement through Computational Evolution	13
WanTiBEXOS: A Wannier based Tight Binding code for electronic band structure, excitonic and optoelectronic properties of solids	13
A quasi-static particle-in-cell algorithm based on an azimuthal Fourier decomposition for highly efficient simulations of plasma-based acceleration: QPAD	13
REST-for-Physics, a ROOT-based framework for event oriented data analysis and combined Monte Carlo response	12
Rethinking the ill-posedness of the spectral function reconstruction — Why is it fundamentally hard and how Artificial Neural Networks can help	12
Deep learning approach to Hubble parameter	12
JAX-FEM: A differentiable GPU-accelerated 3D finite element solver for automatic inverse design and mechanistic data science	12
libdlr: Efficient imaginary time calculations using the discrete Lehmann representation	12
Issues in the numerical modelling of positive ion extraction	12
Development of the General Bateman Solution using fractional calculus: A theoretical and algorithmic approach	12
Hybrid simulation of energetic particles interacting with magnetohydrodynamics using a slow manifold algorithm and GPU acceleration	12
ARGES – Advanced Renormalisation Group Equation Simplifier	12
Special unitary particle pusher for extreme fields	12
High performance implementations of the 2D Ising model on GPUs	12
NEMOH: Open-source boundary element solver for computation of first- and second-order hydrodynamic loads in the frequency domain	12
NTMpy: An open source package for solving coupled parabolic differential equations in the framework of the three-temperature model	12
SWANLOP: Scattering waves off nonlocal optical potentials in the presence of Coulomb interactions	12
NeatIBP 1.0, a package generating small-size integration-by-parts relations for Feynman integrals	12
KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set	12
SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series	11
Elastic neutron scattering models for NCrystal	11
Chirally factorised truncated conformal space approach	11
A high-efficient strain-stress method for calculating higher-order elastic constants from first-principles	11
LeptonInjector and LeptonWeighter: A neutrino event generator and weighter for neutrino observatories	11
A GPU-accelerated fast multipole method based on barycentric Lagrange interpolation and dual tree traversal	11
Multi-GPU implementation of a time-explicit finite volume solver using CUDA and a CUDA-Aware version of OpenMPI with application to shallow water flows	11
Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers	11
picFoam: An OpenFOAM based electrostatic Particle-in-Cell solver	11
MyElas: An automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids	11
Efficient second-order semi-implicit finite element method for fourth-order nonlinear diffusion equations	11
MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach	11
TORCWA: GPU-accelerated Fourier modal method and gradient-based optimization for metasurface design	11
The lifetime of micron scale topological chiral magnetic states with atomic resolution	11
The LisbOn KInetics Monte Carlo solver	11
Heterogeneous Multi-Rate mass transfer models in OpenFOAM®	11
Hibridon: A program suite for time-independent non-reactive quantum scattering calculations	11
De-noising drift chambers in CLAS12 using convolutional auto encoders	11
Boundaries of the amplituhedron with amplituhedronBoundaries	11
Polarized NLO EW e+<	10
A new software implementation of the Oslo method with rigorous statistical uncertainty propagation	10
pyerrors: A python framework for error analysis of Monte Carlo data	10
PyFocus – A Python package for vectorial calculations of focused optical fields under realistic conditions. Application to toroidal foci	10
BORAY: A ray tracing code for various magnetized plasma configurations	10