Computer Physics Communications

Article	Citations
Physics-aware POD-based learning for Ab initio QEM-Galerkin simulations of periodic nanostructures	9084
GDGen: A gradient descent-based methodology for the generation of optimized spatial configurations of customized clusters in computational simulations	381
Editorial Board	180
A class of linearization-based collocation methods for initial value and boundary value engineering problems	136
Python Group Additivity (pGrAdd) software for estimating species thermochemical properties	117
CoupledElectricMagneticDipoles.jl - Julia modules for coupled electric and magnetic dipoles method for light scattering, and optical forces in three dimensions	110
PENGEOM – A general-purpose geometry package for Monte Carlo simulation of radiation transport in complex material structures (New Version Announcement)	87
twoPhaseInterTrackFoam: An OpenFOAM module for arbitrary Lagrangian/Eulerian interface tracking with surfactants and subgrid-scale modeling	82
KLIFF: A framework to develop physics-based and machine learning interatomic potentials	79
FeynMG: A FeynRules extension for scalar-tensor theories of gravity	79
Coupling the time-warp algorithm with the graph-theoretical kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts	74
A portable and flexible implementation of the Wang–Landau algorithm in order to determine the density of states	72
Quasi-exact ground-state extrapolation for the random-field Potts model	72
VacuumTunneling: A package to solve bounce equation with renormalization factor	72
ERYA-Bulk and ERYA-Profiling: An application for quantitative PIGE analysis	70
A dynamical particle merging and splitting algorithm for Particle-In-Cell simulations	65
DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems	64
A new way to use nonlocal symmetries to determine first integrals of second-order nonlinear ordinary differential equations	62
Virtual lattice method for efficient Monte Carlo transport simulation of dispersion nuclear fuels	62
ERCS24: An updated version of the ERCS08 program for calculations of the cross sections for atomic electron removal based on the ECPSSR theory and its variants	58
2D Fourier finite element formulation for magnetostatics in curvilinear coordinates with a symmetry direction	57
RCWA4D: Electromagnetic solver for layered structures with incommensurate periodicities	54
FeAmGen.jl: A Julia program for Feynman Amplitude Generation	53
Jiezi: An open-source Python software for simulating quantum transport based on non-equilibrium Green's function formalism	53
A hybrid model to calculate the spin wave excitations in ferromagnetic/non-magnetic multilayers	51

Global constraints preserving Lagrange multiplier approach for the incompressible flow-coupled phase-field vesicle membrane models	50
HTEM: High-throughput toolkit for elasticity modeling	50
A C++ code for simulations of RHEED intensity oscillations within the kinematical approximation	49
Best of both worlds: Enforcing detailed balance in machine learning models of transition rates	49
Design and implementation of a novel approach for long-lived particle reconstruction in LHCb experiment at CERN	49
Comparison of two different integration methods for the (1+1)-dimensional Schrödinger-Poisson equation	48
Complete Lagrangian and set of Feynman rules for scalar leptoquarks	48
GPU-accelerated simulations of quantum annealing and the quantum approximate optimization algorithm	48
An implicit time integration approach for simulation of corona discharges	47
FlashSim: A novel particle-in-cell numerical model for vacuum surface flashover simulation based on finite element method	47
Evaluation of Feynman integrals with arbitrary complex masses via series expansions	47
Generation of fusion and fusion-evaporation reaction cross-sections by two-step machine learning methods	45
epiq: An open-source software for the calculation of electron-phonon interaction related properties	44
NeatIBP 1.0, a package generating small-size integration-by-parts relations for Feynman integrals	44
QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO	44
Deep operator networks for Bayesian parameter estimation in PDEs	43
VirtualFluids – open source parallel LBM solver	43
NGAMMA: A Monte Carlo generator for multiphoton production in e+e− annihilation	42
PARSE: Physical attribute representativity and stationarity evaluator open-source library for 3D images using scalar and vector metrics	41
HEAPS: A user-friendly tool for the design and exploration of high-entropy alloys based on semi-empirical parameters	38
A method for optimizing different geometric shields of D-T neutron generators by combining BP neural network and Analytic Hierarchy Process	38
carlomat_4.0, a new version of the general purpose Monte Carlo program	37
Atomistic approach to the strain field in finite-sized heterostructures	35
An efficient way to determine Liouvillian first integrals of rational second order ordinary differential equations	34
TRACK: A python code for calculating the transport properties of correlated electron systems using Kubo formalism	34
ERMES 20.0: Open-source finite element tool for computational electromagnetics in the frequency domain	33
DRalgo: A package for effective field theory approach for thermal phase transitions	33
Comparing open-source DEM frameworks for simulations of common bulk processes	33
Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations	33
BSMPT v3 a tool for phase transitions and primordial gravitational waves in extended Higgs sectors	32
FVM realization in Eulerian SPH: A comparative study within unified codebase	31
Multi-expression programming for enhancing MHD heat transfer in a nanofluid-filled enclosure with heat generation and viscous dissipation	31
TorchDA: A Python package for performing data assimilation with deep learning forward and transformation functions	31
Data-driven, multi-moment fluid modeling of Landau damping	30
GRASPC – GRASP package adapted for the generation of continuum orbitals wave functions	30
High order compact augmented methods for Stokes equations with different boundary conditions	30
Fast iterative method for local steric Poisson–Boltzmann theories in biomolecular solvation	30
Quasi-Helmholtz decomposition, Gauss' laws and charge conservation for finite element particle-in-cell	30
LinApart: Optimizing the univariate partial fraction decomposition	30
Generalizable models of magnetic hysteresis via physics-aware recurrent neural networks	29
Cache blocking strategies applied to flux reconstruction	29
Efficient computation of the magnetic field created by a toroidal volumetric current of convex cross section with application to the study of the magnetic confinement in tokamaks	29
CDPDS: Coupled dipole method-based photonic dispersion solver	29
gSeaGen code by KM3NeT: An efficient tool to propagate muons simulated with CORSIKA	29
Analytic model for the propagation of a collisionless neutral beam	28
On the implementation of flux limiters in algebraic frameworks	28
KaiEDJ: A program conducting dynamical mean-field theory and magnetic force theory calculation for correlated magnetic materials	27
ana_cont: Python package for analytic continuation	27
SBETHE: Stopping powers of materials for swift charged particles from the corrected Bethe formula (new version announcement)	27
Hierarchical autoregressive neural networks in three-dimensional statistical system	27

Competitive algorithms for calculating the ground state properties of Bose-Fermi mixtures	27
TIFF: Gyrofluid turbulence in full-f and full-k	27
Lethe 1.0: An open-source parallel high-order computational fluid dynamics software framework for single and multiphase flows	27
Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches	26
A first-principles method to calculate fourth-order elastic constants of solid materials	25
TBPLaS: A tight-binding package for large-scale simulation	25
An adaptive learning strategy for surrogate modeling of high-dimensional functions - Application to unsteady hypersonic flows in chemical nonequilibrium	25
Uniform patterns formation based on Gray-Scott model for 3D printing	25
The polarimeter vector for τ → 3πν decays	24
Construction of machine-learning interatomic potential under heat flux regularization and its application to power spectrum analysis for silver chalcogenides	24
Py-EFIT: A new Python package for plasma equilibrium reconstruction on EAST tokamak	24
A new version of PyWolf for the propagation of partially coherent light in media other than free space	24
Models of configurationally-complex alloys made simple	24
AAVDP: Atomistic analyzer of virtual diffraction patterns from incident X-rays, neutrons, and electrons	24
Efficient calculation of thermodynamic properties of baryon-rich QCD matter from heavy-ion transport models	23
Parallel finite-element codes for the Bogoliubov-de Gennes stability analysis of Bose-Einstein condensates	23
VISROC 2.0: Updated Software for the Visualization of the significance of Receiver Operating Characteristics based on confidence ellipses	23
FlexibleDecay: An automated calculator of scalar decay widths	23
A unified machine learning approach for reconstructing hadronically decaying tau leptons	23
A binary filter inspired from the PIC sparse grid technique – Illustration on the XTOR-K code	23
tinie – a software package for electronic transport through two-dimensional cavities in a magnetic field	22
libEMM: A fictious wave domain 3D CSEM modelling library bridging sequential and parallel GPU implementation	22
ASTI: Data assimilation system for particle and heat transport in toroidal plasmas	22
Machine-learning enhanced predictors for accelerated convergence of partitioned fluid-structure interaction simulations	21
GRANDlib: A simulation pipeline for the Giant Radio Array for Neutrino Detection (GRAND)	21
All-around local structure classification with supervised learning: The example of crystal phases and dislocations in complex oxides	21
∂PV: An end-to-end differentiable solar-cell simulator	21
ScaleLat: A chemical structure matching algorithm for mapping atomic structure of multi-phase system and high entropy alloys	21
Fast exact algorithm for neutrino oscillation in constant matter density	21
pgm: A Python package for free energy calculations within the phonon gas model	21
GALÆXI: Solving complex compressible flows with high-order discontinuous Galerkin methods on accelerator-based systems	20
Redistribution of the post-reaction internal energies in DSMC using quantum-kinetic model	20
UCNS3D: An open-source high-order finite-volume unstructured CFD solver	20
Update of H	20
A practical guide to writing a radiative transfer code	20
nuSQuIDS: A toolbox for neutrino propagation	20
A multi-domain lattice Boltzmann method for mesh refinement with curved boundary interfaces	20
Constrained control of the radiative transport equation: A novel approach based on the frozen diffusion model	20
PolyHoop: Soft particle and tissue dynamics with topological transitions	20
A hybrid method combining ISPH with graph neural network for simulating free-surface flows	20
An immersed boundary lattice Boltzmann method on block-structured adaptive grids for the simulation of particle-laden flows on CPUs/GPUs	20
WanTiBEXOS: A Wannier based Tight Binding code for electronic band structure, excitonic and optoelectronic properties of solids	19
OpenSn: A Massively Parallel, Open-Source Simulation Environment for Discrete Ordinates Radiation Transport	19
RydIQule: A graph-based paradigm for modeling Rydberg and atomic sensors	19
JuTrack: A Julia package for auto-differentiable accelerator modeling and particle tracking	19
GPU-acceleration of tensor renormalization with PyTorch using CUDA	19
FeynGKZ: A Mathematica package for solving Feynman integrals using GKZ hypergeometric systems	19
On the evaluation of the Appell F2 double hypergeometric function	19
KANTBP 3.1: A program for computing energy levels, reflection and transmission matrices, and corresponding wave functions in the coupled-channel and adiabatic approaches	18
Spinsim: A GPU optimized python package for simulating spin-half and spin-one quantum systems	18
A 1-D/3-D coupling approach for compressible non-equilibrium two-phase flows using the Baer-Nunziato model based on the Finite-Volume framework	18
Adaptive workflow for simulation of RF heaters	18
Bit-twiddling hacks for gamma matrices	18
Improvements in charged lepton and photon propagation for the software PROPOSAL	18
Handling shape optimization of superconducting cavities with DNMOGA	18
Quasi-optimal domain decomposition method for neural network-based computation of the time-dependent Schrödinger equation	18
Interatomic potentials for graphene reinforced metal composites: Optimal choice	18
RaDiO: An efficient spatiotemporal radiation diagnostic for particle-in-cell codes	18
Animating collider processes with event-time-frame format	18
ReMKiT1D - A framework for building reactive multi-fluid models of the tokamak scrape-off layer with coupled electron kinetics in 1D	18
HoloGen: An open-source toolbox for high-speed hologram generation	17
The LisbOn KInetics Monte Carlo solver	17
Implementation and optimisation of the cdugksFoam solver on the Sunway TaihuLight supercomputer	17
Nanophotonic resonance modes with the nanobem toolbox	17
An efficient three-dimensional mesh quality optimization method based on gradient-enhanced probabilistic model	17
A pencil-distributed finite-difference solver for extreme-scale calculations of turbulent wall flows at high Reynolds number	17
An efficient saddle search method for ordered phase transitions involving translational invariance	17
XLB: A differentiable massively parallel lattice Boltzmann library in Python	17
Numerical multidimensional integration with PyMikor	17
Jupyter widgets and extensions for education and research in computational physics and chemistry	17
FiniteFieldSolve: Exactly solving large linear systems in high-energy theory	17
A brief introduction to PACIAE 4.0	17
A massively parallel spatially resolved stochastic cluster dynamics method for simulations of irradiated materials	16
TorchAmi: Generalized CPU/GPU implementation of algorithmic matsubara integration	16
LES/DNS fluid-structure interaction simulation of non-linear slender structures in Nektar++ framework	16
Application of stiffness confinement method within variational nodal method for solving time-dependent neutron transport equation	16
MaRTIn – Massive Recursive Tensor Integration	16
CRYSTALpytools: A Python infrastructure for the Crystal code	16
Models of advanced recording systems: A multi-timescale micromagnetic code for granular thin film magnetic recording systems	16
Efficient computation of optical excitations in two-dimensional materials with the Xatu code	16

A differentiable programming framework for spin models	16
Electrical impulse characterization along actin filaments in pathological conditions	16
LIBAMI: Implementation of algorithmic Matsubara integration	16
uniGasFoam: A particle-based OpenFOAM solver for multiscale rarefied gas flows	16
Continuum solutions to the two–center Coulomb problem in prolate spheroidal coordinates	15
TLBfind: a Thermal Lattice Boltzmann code for concentrated emulsions with FINite-size Droplets	15
A generalized external circuit model for electrostatic particle-in-cell simulations	15
NepTrain and NepTrainKit: Automated active learning and visualization toolkit for neuroevolution potentials	15
SWtools: A Python package implementing iterative solvers for soliton solutions of nonlinear Schrödinger-type equations	15
A comprehensive framework to enhance numerical simulations in the spectral-element code Nek5000	15
Data-driven reduced modeling of streamer discharges in air	15
A Monte Carlo algorithm to measure probabilities of rare events in cluster-cluster aggregation	15
A boundary integral based particle initialization algorithm for Smooth Particle Hydrodynamics	15
Fast automatically differentiable matrix functions and applications in molecular simulations	15
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales	15
DeepFlame 2.0: A new version for fully GPU-native machine learning accelerated reacting flow simulations under low-Mach conditions	15
Multiple spatio-temporal attention network: A deep convolutional network for spatio-temporal evolution prediction of flow fields	15
Ants3 toolkit: Front-end for Geant4 with interactive GUI and Python scripting	15
BSMArt: Simple and fast parameter space scans	15
Peng: A program for transport properties of low-density binary gas mixtures	15
Comparison of Bayesian and particle swarm algorithms for hyperparameter optimisation in machine learning applications in high energy physics	15
SPACE: 3D parallel solvers for Vlasov-Maxwell and Vlasov-Poisson equations for relativistic plasmas with atomic transformations	14
On the application of Jacobian-free Riemann solvers for relativistic radiation magnetohydrodynamics under M1 closure	14
Algorithm for computing the electron-positron yield from the linear Breit-Wheeler process in high-intensity laser-plasma interactions	14
CaLES: A GPU-accelerated solver for large-eddy simulation of wall-bounded flows	14
JAX-WSPM: A GPU-accelerated parallel framework based on the JAX library for modeling water flow and solute transport in unsaturated porous media using an implicit finite element method	14
A fast and efficient computation method for reflective diffraction simulations	14
Efficient multi-GPU implementation of a moving boundary approach in rotor flow simulation using LBM and level-set method	14
PM2D: A parallel GPU-based code for the kinetic simulation of laser plasma instabilities at large scales	14
ftint: Calculating gradient-flow integrals with pySecDec	14
HTMPC: A heavily templated C++ library for large scale particle-based mesoscale hydrodynamics simulations using multiparticle collision dynamics	14
Reducing the computational load – atomic multiconfiguration calculations based on configuration state function generators	14
Numerical algorithm based on regularized equations for incompressible flow modeling and its implementation in OpenFOAM	14
DarkNews: A Python-based event generator for heavy neutral lepton production in neutrino-nucleus scattering	14
MP-CITDSE: A set of ab-initio programs for the simulation of hydrogenic and helium-like atom-laser interactions	14
Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures	14
A simplified conservation flux scheme for gas kinetics based on OpenFOAM framework I: Shakhov model	14
A full-potential and multiscale computational scheme for interactions between ultrafast intense laser pulses and condensed medium	14
GHW: A simulation code for gyrofluid Hasegawa-Wakatani plasma turbulence	14
Implementing a neural network interatomic model with performance portability for emerging exascale architectures	14
Semtex: Development and application of the solver methodology for incompressible flows with generalized Newtonian rheologies	13
Pyg4ometry: A Python library for the creation of Monte Carlo radiation transport physical geometries	13
QuForge: A library for qudits simulation	13
CPAFT: A consistent parallel advancing front technique for unstructured triangular/tetrahedral mesh generation	13
An algorithm for automated extraction of resonance parameters from the stabilization method	13
CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff	13
Distributed computing for physics-based data-driven reduced modeling at scale: Application to a rotating detonation rocket engine	13
Direct/split invariant-preserving Fourier pseudo-spectral methods for the rotation-two-component Camassa–Holm system with peakon solitons	13
Development of a parallel CUDA algorithm for solving 3D guiding center problems	13
Pineline: Industrialization of high-energy theory predictions	13
Numerical simulation of thermal counterflow in superfluid helium: Investigating the effect of rotation and heat flux on the surface of the cylinder	13
Implementation of a direct-addressing based lattice Boltzmann GPU solver for multiphase flow in porous media	13
Compatible and energy conserving multi-material arbitrary Lagrangian Eulerian scheme for multi-group radiation hydrodynamics simulations	12
SOD2D: A GPU-enabled Spectral Finite Elements Method for compressible scale-resolving simulations	12
Molecular arrangement and fringe identification and analysis from molecular dynamics (MAFIA-MD): A tool for analyzing the molecular structures formed during reactive molecular dynamics simulation of h	12
ECCPA: Calculation of classical and quantum cross sections for elastic collisions of charged particles with atoms	12
FORTRESS: FORTRAN programs to solve coupled Gross-Pitaevskii equations for spin-orbit coupled spin-f Bose-Einstein condensate with spin f = 1 or 2	12
HODG:high-order discontinuous Galerkin methods for solving compressible Euler and Navier-Stokes equations - an open-source component-based development framework	12
Multilevel Monte Carlo methods for the Grad-Shafranov free boundary problem	12
INGRID: An interactive grid generator for 2D edge plasma modeling	12
Self-consistent field theory for loop-containing polymers: A general algorithm for path-determination	12
pCI: A parallel configuration interaction software package for high-precision atomic structure calculations	12
TRIQS/SOM 2.0: Implementation of the stochastic optimization with consistent constraints for analytic continuation	12
Multiresolution of the one dimensional free-particle propagator. Part 2: Implementation	12
CMInject: Python framework for the numerical simulation of nanoparticle injection pipelines	12
Modeling and verification of dynamic field ionization for laser-target interactions	12
QOptCraft: A Python package for the design and study of linear optical quantum systems	12
Optimized parallelization of boundary integral Poisson-Boltzmann solvers	12
A novel S /MOC collaborative method for few-group cross-section generation with versatile neutron spectral adaptability in advanced reactor physics analysis	12
An open-source coupled method for aeroacoustics modelling	12
A spheropolyhedral-based discrete element lattice Boltzmann method for simulation of non-spherical adhesive particulate flow	12
Discovery and inversion of the viscoelastic wave equation in inhomogeneous media	12
pyBoLaNO: A Python symbolic package for normal ordering involving bosonic ladder operators	12
StringSpinner - adding spin to the PYTHIA string fragmentation	12
Development of the General Bateman Solution using fractional calculus: A theoretical and algorithmic approach	12
Temporal smoothing - A step forward for time-spectral methods	12
Optimizing shift selection in multilevel Monte Carlo for disconnected diagrams in lattice QCD	12
SSLG4: A novel scintillator simulation library for Geant4	12
Accurate-geometry-embodied finite element method for phonon Boltzmann transport equation	12
SQUIRREL: An open-source software suite for quantum dynamics calculations on complex geometries with time-dependent electric/magnetic fields	11
Energy network for state estimation with random sensors and sparse labels	11
QuantumDNA: A python package for analyzing quantum charge dynamics in DNA and exploring its biological relevance	11
FlexibleSUSY extended to automatically compute physical quantities in any beyond the standard model theory: Charged lepton flavor violation processes, Higgs decays, and user-defined observables	11
Chrono DEM-Engine: A Discrete Element Method dual-GPU simulator with customizable contact forces and element shape	11
SKiES: The program for ab initio calculations of transport properties based on Allen's method for solving Boltzmann equation	11
Perfectly Matched Layers implementation for E-H fields and complex wave envelope propagation in the Smilei PIC code	11
Pointing Probability Driven Semi-Analytic Monte Carlo Method (PDMC) – Part II: Correction of Exponential Approximation for Higher Accuracy	11
De-noising drift chambers in CLAS12 using convolutional auto encoders	11
lifex-cfd: An open-source computational fluid dynamics solver for cardiovascular applications	11
A GPU-based compact conservative characteristic finite volume parallel algorithm for advection diffusion equations	11
Accurate simulation of the anisotropic dendrite crystal growth by the 3DVar data assimilation	11
Discontinuous Galerkin schemes for master equations modeling open quantum systems	11
TransROTA: A code for solving collisionality-extended Braginskii's closure formalism for toroidally-rotating plasmas with nonlinear successive overrelaxation	11
Code for molecular dynamics simulation of two dimensional Mercedes-Benz water model	11
Pyrough: A tool to build 3D samples with rough surfaces for atomistic and finite-element simulations	11