Computer Physics Communications

Article	Citations
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales	3155
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code	2331
FeynCalc 9.3: New features and improvements	292
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models	273
PyProcar: A Python library for electronic structure pre/post-processing	181
Irvsp: To obtain irreducible representations of electronic states in the VASP	150
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity	147
freud: A software suite for high throughput analysis of particle simulation data	133
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics	116
Integral reduction with Kira 2.0 and finite field methods	116
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution	109
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy	99
UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method	99
TB2J: A python package for computing magnetic interaction parameters	93
qvasp: A flexible toolkit for VASP users in materials simulations	88
Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique	83
TopoAna: A generic tool for the event type analysis of inclusive Monte-Carlo samples in high energy physics experiments	80
Nektar++: Enhancing the capability and application of high-fidelity spectral/h<	80
Precision calculations in the MSSM Higgs-boson sector with FeynHiggs 2.14	69
Orb5: A global electromagnetic gyrokinetic code using the PIC approach in toroidal geometry	66
DiffExp, a Mathematica package for computing Feynman integrals in terms of one-dimensional series expansions	65
PyFitit: The software for quantitative analysis of XANES spectra using machine-learning algorithms	64
STREAmS: A high-fidelity accelerated solver for direct numerical simulation of compressible turbulent flows	62
Fast, flexible particle simulations — An introduction to MercuryDPM	61
SPHinXsys: An open-source multi-physics and multi-resolution library based on smoothed particle hydrodynamics	59

AMFlow: A Mathematica package for Feynman integrals computation via auxiliary mass flow	56
MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials	54
RMT: R-matrix with time-dependence. Solving the semi-relativistic, time-dependent Schrödinger equation for general, multielectron atoms and molecules in intense, ultrashort, arbitrarily polarized lase	52
Nonrad: Computing nonradiative capture coefficients from first principles	51
LieART 2.0 – A Mathematica application for Lie Algebras and Representation Theory	51
Forcer, a Form program for the parametric reduction of four-loop massless propagator diagrams	49
NESSi: The Non-Equilibrium Systems Simulation package	47
handyG—Rapid numerical evaluation of generalised polylogarithms in Fortran	43
PyFrac: A planar 3D hydraulic fracture simulator	42
SModelS v1.2: Long-lived particles, combination of signal regions, and other novelties	41
PyXtal: A Python library for crystal structure generation and symmetry analysis	40
ExaHyPE: An engine for parallel dynamically adaptive simulations of wave problems	40
RESPACK: An ab initio tool for derivation of effective low-energy model of material	40
Libra: A package for transformation of differential systems for multiloop integrals	40
Interpolation of dense and sparse rational functions and other improvements in FireFly	39
SPHERA v.9.0.0: A Computational Fluid Dynamics research code, based on the Smoothed Particle Hydrodynamics mesh-less method	39
BDSIM: An accelerator tracking code with particle–matter interactions	39
Fission fragment decay simulations with the CGMF code	38
Arbitrarily high-order unconditionally energy stable SAV schemes for gradient flow models	38
ElTools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials	37
São Paulo potential version 2 (SPP2) and Brazilian nuclear potential (BNP)	37
SudoDEM: Unleashing the predictive power of the discrete element method on simulation for non-spherical granular particles	37
FIESTA5: Numerical high-performance Feynman integral evaluation	37
HTR solver: An open-source exascale-oriented task-based multi-GPU high-order code for hypersonic aerothermodynamics	37
PANNA: Properties from Artificial Neural Network Architectures	36
PyR@TE 3	36
Reproducibility in G	36
FindBounce: Package for multi-field bounce actions	35
HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory	35
SIRF: Synergistic Image Reconstruction Framework	35
The Axial Hartree–Fock + BCS Code SkyAx	34
Qprop with faster calculation of photoelectron spectra	34
DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM	33
(3+1)-dimensional dissipative relativistic fluid dynamics at non-zero net baryon density	33
Simple and efficient volume merging method for triply periodic minimal structures	33
Bayesian optimization package: PHYSBO	33
MultivariateApart: Generalized partial fractions	33
ARC 3.0: An expanded Python toolbox for atomic physics calculations	32
MagneticTB: A package for tight-binding model of magnetic and non-magnetic materials	32
ms2: A molecular simulation tool for thermodynamic properties, release 4.0	32
RationalizeRoots: Software package for the rationalization of square roots	31
Numerical evaluation of iterated integrals related to elliptic Feynman integrals	30
PETOOL v2.0: Parabolic Equation Toolbox with evaporation duct models and real environment data	30
A multi-GPU implementation of a full-field crystal plasticity solver for efficient modeling of high-resolution microstructures	30
SpaceGroupIrep: A package for irreducible representations of space group	30
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions	29
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator	29
PArallel, Robust, Interface Simulator (PARIS)	28
IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures	27
Heterogeneous CPU+GPU parallelization for high-accuracy scale-resolving simulations of compressible turbulent flows on hybrid supercomputers	27

ELSI — An open infrastructure for electronic structure solvers	27
Development of high-fidelity neutron transport code STREAM	26
ECOGEN: An open-source tool for multiphase, compressible, multiphysics flows	26
A variant of stabilized-scalar auxiliary variable (S-SAV) approach for a modified phase-field surfactant model	26
UCNS3D: An open-source high-order finite-volume unstructured CFD solver	26
Deep learning for thermal plasma simulation: Solving 1-D arc model as an example	25
High-fidelity multi-physics coupling study on advanced heat pipe reactor	25
Cosmo25
Magneto-thermal evolution of neutron stars with coupled Ohmic, Hall and ambipolar effects via accurate finite-volume simulations	24
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization	24
BSMPT v2 a tool for the electroweak phase transition and the baryon asymmetry of the universe in extended Higgs Sectors	24
Track finding at Belle II	24
Three-dimensional method of characteristics/diamond-difference transport analysis method in STREAM for whole-core neutron transport calculation	24
Mammography and breast tomosynthesis simulator for virtual clinical trials	24
MAISE: Construction of neural network interatomic models and evolutionary structure optimization	24
Tight-Binding Studio: A technical software package to find the parameters of tight-binding Hamiltonian	23
FLAME: A library of atomistic modeling environments	23
The Z1+ package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems	23
PArthENoPE revolutions	23
The HepMC3 event record library for Monte Carlo event generators	23
HEAPS: A user-friendly tool for the design and exploration of high-entropy alloys based on semi-empirical parameters	23
ZEFR: A GPU-accelerated high-order solver for compressible viscous flows using the flux reconstruction method	23
SHape Analyser for Particle Engineering (SHAPE): Seamless characterisation and simplification of particle morphology from imaging data	23
viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations	23
AICON2: A program for calculating transport properties quickly and accurately	23
WannSymm: A symmetry analysis code for Wannier orbitals	23
H-COUP Version 2: A program for one-loop corrected Higgs boson decays in non-minimal Higgs sectors	22
Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations	22
DREAM: A fluid-kinetic framework for tokamak disruption runaway electron simulations	22
A generator of forward neutrons for ultra-peripheral collisions:	22
Simulating low-energy neutrino interactions with MARLEY	21
Drift reduced Landau fluid model for magnetized plasma turbulence simulations in BOUT++ framework	21
AICON: A program for calculating thermal conductivity quickly and accurately	21
HiggsTools: BSM scalar phenomenology with new versions of HiggsBounds and HiggsSignals	21
FeynGame	21
A finite-element toolbox for the simulation of solid–liquid phase-change systems with natural convection	21
GroupMath: A Mathematica package for group theory calculations	21
Particlization in fluid dynamical simulations of heavy-ion collisions: The iS3D module	21
The software design of Gridap: A Finite Element package based on the Julia JIT compiler	21
MAXIM: Metasurfaces-oriented electromagnetic wave simulation software with intuitive graphical user interfaces	21
Perturbation approach to ab initio effective mass calculations	21
MFDFA: Efficient multifractal detrended fluctuation analysis in python	21
Complete Lagrangian and set of Feynman rules for scalar leptoquarks	21
Large-scale flow simulations using lattice Boltzmann method with AMR following free-surface on multiple GPUs	21
GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems	20
ARTEMIS: Ab initio restructuring tool enabling the modelling of interface structures	20
The LISE package: Solvers for static and time-dependent superfluid local density approximation equations in three dimensions	20
JAX-Fluids: A fully-differentiable high-order computational fluid dynamics solver for compressible two-phase flows	20
Efficient GPU implementation of the Particle-in-Cell/Monte-Carlo collisions method for 1D simulation of low-pressure capacitively coupled plasmas	20
Fully Geant4 compatible package for the simulation of Dark Matter in fixed target experiments	20
ULYSSES: Universal LeptogeneSiS Equation Solver	20
Expansion by regions with pySecDec	20
Efficient, decoupled, and second-order unconditionally energy stable numerical schemes for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures	19
Nonintrusive proper generalised decomposition for parametrised incompressible flow problems in OpenFOAM	19
FSEI-GPU: GPU accelerated simulations of the fluid–structure–electrophysiology interaction in the left heart	19
Prophecy4f 3.0: A Monte Carlo program for Higgs-boson decays into four-fermion final states in and beyond the Standard Model	19
Spin-1 spin–orbit- and Rabi-coupled Bose–Einstein condensate solver	19
Automated tip functionalization via machine learning in scanning probe microscopy	18
ElasTool: An automated toolkit for elastic constants calculation	18
A new code for the numerical simulation of relativistic flows on supercomputers by means of a low-dissipation scheme	18
Hfszeeman95—A program for computing weak and intermediate magnetic-field- and hyperfine-induced transition rates	18
GENE-X: A full-f gyrokinetic turbulence code based on the flux-coordinate independent approach	18
DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry	18
Quantum Self-Consistent Ab-Initio Lattice Dynamics	18
a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity	18
GraphIAST: A graphical user interface software for Ideal Adsorption Solution Theory (IAST) calculations	17
EDIpack: A parallel exact diagonalization package for quantum impurity problems	17
Eilmer: An open-source multi-physics hypersonic flow solver	17
PaScaL_TDMA: A library of parallel and scalable solvers for massive tridiagonal systems	17
Efficient, second oder accurate, and unconditionally energy stable numerical scheme for a new hydrodynamics coupled binary phase-field surfactant system	17
Caravel: A C++ framework for the computation of multi-loop amplitudes with numerical unitarity	17
HighPT: A tool for high-p Drell-Yan tails beyond the standard model	17
A GPU-accelerated fluid–structure-interaction solver developed by coupling finite element and lattice Boltzmann methods	17
Implementation of the quasiparticle finite amplitude method within the relativistic self-consistent mean-field framework: The program DIRQFAM	17
Multi-objective optimization strategies for radiation shielding design with genetic algorithm	17
Multi-species collisions for delta-f gyrokinetic simulations: Implementation and verification with GENE	16
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
A SModelS interface for pyhf likelihoods	16
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	16
Mi3-GPU: MCMC-based inverse Ising inference on GPUs for protein covariation analysis	16

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages	16
qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions	16
“pyGDM” - new functionalities and major improvements to the python toolkit for nano-optics full-field simulations	16
Coupling of an SPH-based solver with a multiphysics library	16
DRalgo: A package for effective field theory approach for thermal phase transitions	16
Evaluation of Feynman integrals with arbitrary complex masses via series expansions	16
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics	16
Analysis of the numerical dissipation rate of different Runge–Kutta and velocity interpolation methods in an unstructured collocated finite volume method in OpenFOAM®	16
FORTRESS: FORTRAN programs for solving coupled Gross–Pitaevskii equations for spin–orbit coupled spin-1 Bose–Einstein condensate	16
udkm1Dsim – a Python toolbox for simulating 1D ultrafast dynamics in condensed matter	16
ELMAG 3.01: A three-dimensional Monte Carlo simulation of electromagnetic cascades on the extragalactic background light and in magnetic fields	16
Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for representing multidimensional functions with machine-learned lower-dimensional terms allowing insigh	16
Fourier continuation method for incompressible fluids with boundaries	16
Twister: Construction and structural relaxation of commensurate moiré superlattices	16
Genarris 2.0: A random structure generator for molecular crystals	15
A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules	15
Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python	15
ALPACA - a level-set based sharp-interface multiresolution solver for conservation laws	15
Optimized cycle basis in volume integral formulations for large scale eddy-current problems	14
OptiSMOKE++: A toolbox for optimization of chemical kinetic mechanisms	14
Numerical algorithm based on regularized equations for incompressible flow modeling and its implementation in OpenFOAM	14
elsepa—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules (New Version Announcement)	14
A new field solver for modeling of relativistic particle-laser interactions using the particle-in-cell algorithm	14
A comparison of the shared-memory parallel programming models OpenMP, OpenACC and Kokkos in the context of implicit solvers for high-order FEM	14
Single-step Monte Carlo criticality algorithm	14
OpenSBLI: Automated code-generation for heterogeneous computing architectures applied to compressible fluid dynamics on structured grids	14
OpenFSI: A highly efficient and portable fluid–structure simulation package based on immersed-boundary method	14
REvolver: Automated running and matching of couplings and masses in QCD	14
GITR: An accelerated global scale particle tracking code for wall material erosion and redistribution in fusion relevant plasma–material interactions	13
cij: A Python code for quasiharmonic thermoelasticity	13
eQE 2.0: Subsystem DFT beyond GGA functionals	13
Efficient numerical scheme for a new hydrodynamically-coupled conserved Allen–Cahn type Ohta–Kawaski phase-field model for diblock copolymer melt	13
Dynamic load balancing with enhanced shared-memory parallelism for particle-in-cell codes	13
kMap.py: A Python program for simulation and data analysis in photoemission tomography	13
A Bayesian traction force microscopy method with automated denoising in a user-friendly software package	13
CALANIE: Anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions	13
py-fmas: A python package for ultrashort optical pulse propagation in terms of forward models for the analytic signal	13
CONUNDrum: A program for orbital-free density functional theory calculations	13
Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion density	13
Parallel finite-element codes for the simulation of two-dimensional and three-dimensional solid–liquid phase-change systems with natural convection	13
VegasFlow: Accelerating Monte Carlo simulation across multiple hardware platforms	13
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level	13
A genetic algorithm for astroparticle physics studies	13
Self-consistent GW method: O(N) algorithm for polarizability and self energy	13
Finite spatial-grid effects in energy-conserving particle-in-cell algorithms	13
Electron transport in gaseous detectors with a Python-based Monte Carlo simulation code	13
A high-order non field-aligned approach for the discretization of strongly anisotropic diffusion operators in magnetic fusion	13
FeynMaster: A plethora of Feynman tools	13
Arbitrarily high-order structure-preserving schemes for the Gross–Pitaevskii equation with angular momentum rotation	12
NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems	12
A linearized finite difference/spectral-Galerkin scheme for three-dimensional distributed-order time–space fractional nonlinear reaction–diffusion-wave equation: Numerical simulations of Gordon-type s	12
PyCSP: A Python package for the analysis and simplification of chemically reacting systems based on Computational Singular Perturbation	12
PARCE: Protocol for Amino acid Refinement through Computational Evolution	12
On the performance of a highly-scalable Computational Fluid Dynamics code on AMD, ARM and Intel processor-based HPC systems	12
Chemical Kinetics Bayesian Inference Toolbox (CKBIT)	12
The Monte Carlo Program KKMC, for the Lepton or Quark Pair Production at LEP/SLC Energies—Updates of electroweak calculations	12
An efficient, open source, iterative ISPH scheme	12
LBfoam: An open-source software package for the simulation of foaming using the Lattice Boltzmann Method	12
GPU accelerated simulation of channeling radiation of relativistic particles	12
FeynGKZ: A Mathematica package for solving Feynman integrals using GKZ hypergeometric systems	12
Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC	12
DeepBHCP: Deep neural network algorithm for solving backward heat conduction problems	12
SimpleBounce: A simple package for the false vacuum decay	12
A TensorFlow simulation framework for scientific computing of fluid flows on tensor processing units	12
ElecTra code: Full-band electronic transport properties of materials	11
MCBTE: A variance-reduced Monte Carlo solution of the linearized Boltzmann transport equation for phonons	11
OTSLM toolbox for Structured Light Methods	11
Soft and transferable pseudopotentials from multi-objective optimization	11
QTRAJ 1.0: A Lindblad equation solver for heavy-quarkonium dynamics	11
Strategies for particle resampling in PIC simulations	11
Non-linear eigenvalue problems with GetDP and SLEPc: Eigenmode computations of frequency-dispersive photonic open structures	11
gSeaGen: The KM3NeT GENIE-based code for neutrino telescopes	11
tapir: A tool for topologies, amplitudes, partial fraction decomposition and input for reductions	11
The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes	11
Discrete unified gas kinetic scheme for a reformulated BGK–Vlasov–Poisson system in all electrostatic plasma regimes	11
High-performance dune modules for solving large-scale, strongly anisotropic elliptic problems with applications to aerospace composites	11
ARGES – Advanced Renormalisation Group Equation Simplifier	11
Deep learning approach to Hubble parameter	11
Master-field simulations of O(a)-improved lattice QCD: Algorithms, s	11
Special unitary particle pusher for extreme fields	11
CPL library — A minimal framework for coupled particle and continuum simulation	11
Rethinking the ill-posedness of the spectral function reconstruction — Why is it fundamentally hard and how Artificial Neural Networks can help	11
mbsolve: An open-source solver tool for the Maxwell-Bloch equations	11
Photon transport physics in Serpent 2 Monte Carlo code	11
Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum	11
TripleK: A Mathematica package for evaluating triple-K integrals and conformal correlation functions	11
(py)LIon: A package for simulating trapped ion trajectories	11
KLIFF: A framework to develop physics-based and machine learning interatomic potentials	11
SOMAFOAM: An OpenFOAM based solver for continuum simulations of low-temperature plasmas	10
A GPU-accelerated fast multipole method based on barycentric Lagrange interpolation and dual tree traversal	10
A quasi-static particle-in-cell algorithm based on an azimuthal Fourier decomposition for highly efficient simulations of plasma-based acceleration: QPAD	10
Boundaries of the amplituhedron with amplituhedronBoundaries	10
A comparison of numerical approaches to the solution of the time-dependent Schrödinger equation in one dimension	10
A high-efficient strain-stress method for calculating higher-order elastic constants from first-principles	10
MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach	10