Computer Physics Communications

Papers
(The TQCC of Computer Physics Communications is 8. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-03-01 to 2024-03-01.)
ArticleCitations
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales2945
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code2210
The Abinitproject: Impact, environment and recent developments361
FeynCalc 9.3: New features and improvements281
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models252
PyProcar: A Python library for electronic structure pre/post-processing175
Irvsp: To obtain irreducible representations of electronic states in the VASP145
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity135
freud: A software suite for high throughput analysis of particle simulation data128
Integral reduction with Kira 2.0 and finite field methods111
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics108
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution106
UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method98
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy93
TB2J: A python package for computing magnetic interaction parameters86
qvasp: A flexible toolkit for VASP users in materials simulations86
Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique82
Support vector machines on the D-Wave quantum annealer78
KinBot: Automated stationary point search on potential energy surfaces78
Nektar++: Enhancing the capability and application of high-fidelity spectral/h<77
TopoAna: A generic tool for the event type analysis of inclusive Monte-Carlo samples in high energy physics experiments76
Precision calculations in the MSSM Higgs-boson sector with FeynHiggs 2.1469
Orb5: A global electromagnetic gyrokinetic code using the PIC approach in toroidal geometry66
DiffExp, a Mathematica package for computing Feynman integrals in terms of one-dimensional series expansions65
PyFitit: The software for quantitative analysis of XANES spectra using machine-learning algorithms64
STREAmS: A high-fidelity accelerated solver for direct numerical simulation of compressible turbulent flows61
SPHinXsys: An open-source multi-physics and multi-resolution library based on smoothed particle hydrodynamics59
Fast, flexible particle simulations — An introduction to MercuryDPM56
AMFlow: A Mathematica package for Feynman integrals computation via auxiliary mass flow53
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 lase52
MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials51
LieART 2.0 – A Mathematica application for Lie Algebras and Representation Theory50
Forcer, a Form program for the parametric reduction of four-loop massless propagator diagrams48
Nonrad: Computing nonradiative capture coefficients from first principles48
NESSi: The Non-Equilibrium Systems Simulation package46
Quantics: A general purpose package for Quantum molecular dynamics simulations46
AlterBBN v2: A public code for calculating Big-Bang nucleosynthesis constraints in alternative cosmologies44
handyG—Rapid numerical evaluation of generalised polylogarithms in Fortran43
SModelS v1.2: Long-lived particles, combination of signal regions, and other novelties41
PyFrac: A planar 3D hydraulic fracture simulator41
PyXtal: A Python library for crystal structure generation and symmetry analysis40
ExaHyPE: An engine for parallel dynamically adaptive simulations of wave problems40
RESPACK: An ab initio tool for derivation of effective low-energy model of material39
BDSIM: An accelerator tracking code with particle–matter interactions39
Libra: A package for transformation of differential systems for multiloop integrals39
SPHERA v.9.0.0: A Computational Fluid Dynamics research code, based on the Smoothed Particle Hydrodynamics mesh-less method38
Interpolation of dense and sparse rational functions and other improvements in FireFly38
Arbitrarily high-order unconditionally energy stable SAV schemes for gradient flow models38
FIESTA5: Numerical high-performance Feynman integral evaluation37
Fission fragment decay simulations with the CGMF code37
São Paulo potential version 2 (SPP2) and Brazilian nuclear potential (BNP)36
Reproducibility in G35
HTR solver: An open-source exascale-oriented task-based multi-GPU high-order code for hypersonic aerothermodynamics35
SudoDEM: Unleashing the predictive power of the discrete element method on simulation for non-spherical granular particles35
SIRF: Synergistic Image Reconstruction Framework35
PyR@TE 335
The Axial Hartree–Fock + BCS Code SkyAx35
PANNA: Properties from Artificial Neural Network Architectures34
FindBounce: Package for multi-field bounce actions34
Qprop with faster calculation of photoelectron spectra34
(3+1)-dimensional dissipative relativistic fluid dynamics at non-zero net baryon density33
HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory32
Bayesian optimization package: PHYSBO32
ElTools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials32
RationalizeRoots: Software package for the rationalization of square roots31
MultivariateApart: Generalized partial fractions31
Simple and efficient volume merging method for triply periodic minimal structures31
MagneticTB: A package for tight-binding model of magnetic and non-magnetic materials31
DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM31
ms2: A molecular simulation tool for thermodynamic properties, release 4.030
SpaceGroupIrep: A package for irreducible representations of space group30
A multi-GPU implementation of a full-field crystal plasticity solver for efficient modeling of high-resolution microstructures30
ARC 3.0: An expanded Python toolbox for atomic physics calculations30
Numerical evaluation of iterated integrals related to elliptic Feynman integrals30
PETOOL v2.0: Parabolic Equation Toolbox with evaporation duct models and real environment data29
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions29
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator27
ELSI — An open infrastructure for electronic structure solvers26
PArallel, Robust, Interface Simulator (PARIS)26
ECOGEN: An open-source tool for multiphase, compressible, multiphysics flows26
A variant of stabilized-scalar auxiliary variable (S-SAV) approach for a modified phase-field surfactant model26
Development of high-fidelity neutron transport code STREAM25
High-fidelity multi-physics coupling study on advanced heat pipe reactor25
Deep learning for thermal plasma simulation: Solving 1-D arc model as an example25
IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures25
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization24
Magneto-thermal evolution of neutron stars with coupled Ohmic, Hall and ambipolar effects via accurate finite-volume simulations24
Track finding at Belle II24
Heterogeneous CPU+GPU parallelization for high-accuracy scale-resolving simulations of compressible turbulent flows on hybrid supercomputers24
UCNS3D: An open-source high-order finite-volume unstructured CFD solver23
BSMPT v2 a tool for the electroweak phase transition and the baryon asymmetry of the universe in extended Higgs Sectors23
The HepMC3 event record library for Monte Carlo event generators23
ZEFR: A GPU-accelerated high-order solver for compressible viscous flows using the flux reconstruction method23
Three-dimensional method of characteristics/diamond-difference transport analysis method in STREAM for whole-core neutron transport calculation23
PArthENoPE revolutions22
H-COUP Version 2: A program for one-loop corrected Higgs boson decays in non-minimal Higgs sectors22
FLAME: A library of atomistic modeling environments22
HEAPS: A user-friendly tool for the design and exploration of high-entropy alloys based on semi-empirical parameters22
Mammography and breast tomosynthesis simulator for virtual clinical trials22
DREAM: A fluid-kinetic framework for tokamak disruption runaway electron simulations22
MAISE: Construction of neural network interatomic models and evolutionary structure optimization22
Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations22
Cosmo22
Tight-Binding Studio: A technical software package to find the parameters of tight-binding Hamiltonian22
A generator of forward neutrons for ultra-peripheral collisions: 22
Perturbation approach to ab initio effective mass calculations21
The Z1+ package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems21
A finite-element toolbox for the simulation of solid–liquid phase-change systems with natural convection21
SHape Analyser for Particle Engineering (SHAPE): Seamless characterisation and simplification of particle morphology from imaging data21
AICON2: A program for calculating transport properties quickly and accurately21
Simulating low-energy neutrino interactions with MARLEY21
Particlization in fluid dynamical simulations of heavy-ion collisions: The iS3D module21
The software design of Gridap: A Finite Element package based on the Julia JIT compiler21
MAXIM: Metasurfaces-oriented electromagnetic wave simulation software with intuitive graphical user interfaces20
WannSymm: A symmetry analysis code for Wannier orbitals20
viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations20
Large-scale flow simulations using lattice Boltzmann method with AMR following free-surface on multiple GPUs20
DoFun 3.0: Functional equations in mathematica20
Drift reduced Landau fluid model for magnetized plasma turbulence simulations in BOUT++ framework20
MFDFA: Efficient multifractal detrended fluctuation analysis in python20
Fully Geant4 compatible package for the simulation of Dark Matter in fixed target experiments20
AICON: A program for calculating thermal conductivity quickly and accurately20
HiggsTools: BSM scalar phenomenology with new versions of HiggsBounds and HiggsSignals20
FeynGame19
GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems19
Efficient, decoupled, and second-order unconditionally energy stable numerical schemes for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures19
Expansion by regions with pySecDec19
Prophecy4f 3.0: A Monte Carlo program for Higgs-boson decays into four-fermion final states in and beyond the Standard Model19
ULYSSES: Universal LeptogeneSiS Equation Solver19
Complete Lagrangian and set of Feynman rules for scalar leptoquarks19
FSEI-GPU: GPU accelerated simulations of the fluid–structure–electrophysiology interaction in the left heart19
Spin-1 spin–orbit- and Rabi-coupled Bose–Einstein condensate solver19
Nonintrusive proper generalised decomposition for parametrised incompressible flow problems in OpenFOAM19
ARTEMIS: Ab initio restructuring tool enabling the modelling of interface structures19
The LISE package: Solvers for static and time-dependent superfluid local density approximation equations in three dimensions19
Quantum Self-Consistent Ab-Initio Lattice Dynamics18
Efficient GPU implementation of the Particle-in-Cell/Monte-Carlo collisions method for 1D simulation of low-pressure capacitively coupled plasmas18
JAX-Fluids: A fully-differentiable high-order computational fluid dynamics solver for compressible two-phase flows18
DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry18
GroupMath: A Mathematica package for group theory calculations18
A new code for the numerical simulation of relativistic flows on supercomputers by means of a low-dissipation scheme18
A GPU-accelerated fluid–structure-interaction solver developed by coupling finite element and lattice Boltzmann methods17
Efficient, second oder accurate, and unconditionally energy stable numerical scheme for a new hydrodynamics coupled binary phase-field surfactant system17
Eilmer: An open-source multi-physics hypersonic flow solver17
Caravel: A C++ framework for the computation of multi-loop amplitudes with numerical unitarity17
Automated tip functionalization via machine learning in scanning probe microscopy17
Implementation of the quasiparticle finite amplitude method within the relativistic self-consistent mean-field framework: The program DIRQFAM17
GENE-X: A full-f gyrokinetic turbulence code based on the flux-coordinate independent approach17
ZMCintegral: A package for multi-dimensional Monte Carlo integration on multi-GPUs17
Hfszeeman95—A program for computing weak and intermediate magnetic-field- and hyperfine-induced transition rates17
a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity17
Multi-objective optimization strategies for radiation shielding design with genetic algorithm17
Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for representing multidimensional functions with machine-learned lower-dimensional terms allowing insigh16
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages16
Analysis of the numerical dissipation rate of different Runge–Kutta and velocity interpolation methods in an unstructured collocated finite volume method in OpenFOAM®16
Multi-species collisions for delta-f gyrokinetic simulations: Implementation and verification with GENE16
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 mode16
Fourier continuation method for incompressible fluids with boundaries16
PaScaL_TDMA: A library of parallel and scalable solvers for massive tridiagonal systems16
Twister: Construction and structural relaxation of commensurate moiré superlattices16
A SModelS interface for pyhf likelihoods16
Evaluation of Feynman integrals with arbitrary complex masses via series expansions16
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics16
EDIpack: A parallel exact diagonalization package for quantum impurity problems16
ElasTool: An automated toolkit for elastic constants calculation16
Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python15
A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules15
udkm1Dsim – a Python toolbox for simulating 1D ultrafast dynamics in condensed matter15
GraphIAST: A graphical user interface software for Ideal Adsorption Solution Theory (IAST) calculations15
Genarris 2.0: A random structure generator for molecular crystals15
On a novel fully-decoupled, linear and second-order accurate numerical scheme for the Cahn–Hilliard–Darcy system of two-phase Hele–Shaw flow15
Mi3-GPU: MCMC-based inverse Ising inference on GPUs for protein covariation analysis15
FORTRESS: FORTRAN programs for solving coupled Gross–Pitaevskii equations for spin–orbit coupled spin-1 Bose–Einstein condensate15
DRalgo: A package for effective field theory approach for thermal phase transitions15
OpenFSI: A highly efficient and portable fluid–structure simulation package based on immersed-boundary method14
REvolver: Automated running and matching of couplings and masses in QCD14
ALPACA - a level-set based sharp-interface multiresolution solver for conservation laws14
HighPT: A tool for high-p Drell-Yan tails beyond the standard model14
qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions14
“pyGDM” - new functionalities and major improvements to the python toolkit for nano-optics full-field simulations14
ELMAG 3.01: A three-dimensional Monte Carlo simulation of electromagnetic cascades on the extragalactic background light and in magnetic fields14
Single-step Monte Carlo criticality algorithm14
elsepa—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules (New Version Announcement)14
CALANIE: Anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions13
Optimized cycle basis in volume integral formulations for large scale eddy-current problems13
Finite spatial-grid effects in energy-conserving particle-in-cell algorithms13
Electron transport in gaseous detectors with a Python-based Monte Carlo simulation code13
VegasFlow: Accelerating Monte Carlo simulation across multiple hardware platforms13
A new field solver for modeling of relativistic particle-laser interactions using the particle-in-cell algorithm13
A relaxed multi-direct-forcing immersed boundary-cascaded lattice Boltzmann method accelerated on GPU13
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level13
Numerical algorithm based on regularized equations for incompressible flow modeling and its implementation in OpenFOAM13
eQE 2.0: Subsystem DFT beyond GGA functionals13
Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion density13
Coupling of an SPH-based solver with a multiphysics library13
kMap.py: A Python program for simulation and data analysis in photoemission tomography13
OpenSBLI: Automated code-generation for heterogeneous computing architectures applied to compressible fluid dynamics on structured grids13
A comparison of the shared-memory parallel programming models OpenMP, OpenACC and Kokkos in the context of implicit solvers for high-order FEM13
Self-consistent GW method: O(N) algorithm for polarizability and self energy13
CONUNDrum: A program for orbital-free density functional theory calculations13
Dynamic load balancing with enhanced shared-memory parallelism for particle-in-cell codes13
Parallel finite-element codes for the simulation of two-dimensional and three-dimensional solid–liquid phase-change systems with natural convection13
OptiSMOKE++: A toolbox for optimization of chemical kinetic mechanisms13
A Bayesian traction force microscopy method with automated denoising in a user-friendly software package13
FeynMaster: A plethora of Feynman tools12
GITR: An accelerated global scale particle tracking code for wall material erosion and redistribution in fusion relevant plasma–material interactions12
PARCE: Protocol for Amino acid Refinement through Computational Evolution12
Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC12
An efficient, open source, iterative ISPH scheme12
PyCSP: A Python package for the analysis and simplification of chemically reacting systems based on Computational Singular Perturbation12
py-fmas: A python package for ultrashort optical pulse propagation in terms of forward models for the analytic signal12
GPU accelerated simulation of channeling radiation of relativistic particles12
A high-order non field-aligned approach for the discretization of strongly anisotropic diffusion operators in magnetic fusion12
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 s12
A genetic algorithm for astroparticle physics studies12
Efficient numerical scheme for a new hydrodynamically-coupled conserved Allen–Cahn type Ohta–Kawaski phase-field model for diblock copolymer melt12
Arbitrarily high-order structure-preserving schemes for the Gross–Pitaevskii equation with angular momentum rotation12
The Monte Carlo Program KKMC, for the Lepton or Quark Pair Production at LEP/SLC Energies—Updates of electroweak calculations12
The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes11
Soft and transferable pseudopotentials from multi-objective optimization11
Discrete unified gas kinetic scheme for a reformulated BGK–Vlasov–Poisson system in all electrostatic plasma regimes11
Deep learning approach to Hubble parameter11
DeepBHCP: Deep neural network algorithm for solving backward heat conduction problems11
gSeaGen: The KM3NeT GENIE-based code for neutrino telescopes11
(py)LIon: A package for simulating trapped ion trajectories11
MCBTE: A variance-reduced Monte Carlo solution of the linearized Boltzmann transport equation for phonons11
SimpleBounce: A simple package for the false vacuum decay11
High-performance dune modules for solving large-scale, strongly anisotropic elliptic problems with applications to aerospace composites11
A TensorFlow simulation framework for scientific computing of fluid flows on tensor processing units11
Chemical Kinetics Bayesian Inference Toolbox (CKBIT)11
TripleK: A Mathematica package for evaluating triple-K integrals and conformal correlation functions11
Special unitary particle pusher for extreme fields11
OTSLM toolbox for Structured Light Methods11
LBfoam: An open-source software package for the simulation of foaming using the Lattice Boltzmann Method11
QTRAJ 1.0: A Lindblad equation solver for heavy-quarkonium dynamics11
Strategies for particle resampling in PIC simulations11
Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum11
Non-linear eigenvalue problems with GetDP and SLEPc: Eigenmode computations of frequency-dispersive photonic open structures11
A second-order realizable scheme for moment advection on unstructured grids11
tapir: A tool for topologies, amplitudes, partial fraction decomposition and input for reductions11
A high-efficient strain-stress method for calculating higher-order elastic constants from first-principles10
A quasi-static particle-in-cell algorithm based on an azimuthal Fourier decomposition for highly efficient simulations of plasma-based acceleration: QPAD10
A GPU-accelerated fast multipole method based on barycentric Lagrange interpolation and dual tree traversal10
NTMpy: An open source package for solving coupled parabolic differential equations in the framework of the three-temperature model10
Master-field simulations of O(a)-improved lattice QCD: Algorithms, s10
SOMAFOAM: An OpenFOAM based solver for continuum simulations of low-temperature plasmas10
MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach10
NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems10
IMPGYRO: The full-orbit impurity transport code for SOL/divertor and its successful application to tungsten impurities10
A comparison of numerical approaches to the solution of the time-dependent Schrödinger equation in one dimension10
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