Datasets associated with articles published in Computer Physics Communications

  • NRMC - a GPU code for N-Reverse Monte Carlo modeling of fluids in confined media

    NRMC is a parallel code for performing N-Reverse Monte Carlo modeling of fluids in confined media [V. Sánchez-Gil, E. G. Noya and E. Lomba, J. Chem. Phys. 140, 024504 (2014)]. This method is an extension of the usual Reverse Monte Carlo method to obtain models…
  • PHASEGO 3.0: Automatic analysis of synthesis and decomposition conditions for compounds

    In this paper, we present a revised version of Phasego 2.0 toolkit which is a package for automatic phase diagram analysis and anharmonic effect corrections. In this new version, the automatic synthesis/decomposition conditions analysis functionality is added…
  • Package-X 2.0: A Mathematica package for the analytic calculation of one-loop integrals

    This article summarizes new features and enhancements of the first major update of Package-X. Package-X 2.0 can now generate analytic expressions for arbitrarily high rank dimensionally regulated tensor integrals with up to four distinct propagators, each with…
  • PCTDSE: A parallel Cartesian-grid-based TDSE solver for modeling laser-atom interactions

    We present a parallel Cartesian-grid-based time-dependent Schrödinger equation (TDSE) solver for modeling laser–atom interactions. It can simulate the single-electron dynamics of atoms in arbitrary time-dependent vector potentials. We use a split-operator with…
  • GenASiS Mathematics: Object-oriented manifolds, operations, and solvers for large-scale physics simulations

    The large-scale computer simulation of a system of physical fields governed by partial differential equations requires some means of approximating the mathematical limit of continuity. For example, conservation laws are often treated with a ‘finite-volume’ in…
  • gpuSPHASE—A shared memory caching implementation for 2D SPH using CUDA

    Smoothed particle hydrodynamics (SPH) is a meshless Lagrangian method that has been successfully applied to computational fluid dynamics (CFD), solid mechanics and many other multi-physics problems. Using the method to solve transport phenomena in process the…
  • KaTie: For parton-level event generation with k_T-dependent initial states

    KaTie is a parton-level event generator for hadron scattering processes that can deal with partonic initial-state momenta with an explicit transverse momentum dependence causing them to be space-like. Provided with the necessary transverse momentum dependent…
  • Potential Optimization Software for Materials (POSMat)

    The Potential Optimization Software for Materials package (POSMat) is presented. POSMat is a powerful tool for the optimization of classical empirical interatomic potentials for use in atomic scale simulations, of which molecular dynamics is the most of the to…
  • $i$QIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

    In this paper, we present a new version of the iQIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo algorithm. In the revised…
  • OPENFOAM-2.4.0-MNF-1.0.1

    This dataset contains the package OPENFOAM-2.4.0-MNF-1.0.1, which is referenced in the following CPC Feature Articles: dsmcFoam+: An OpenFOAM based direct simulation Monte Carlo solver - https://doi.org/10.1016/j.cpc.2017.09.030 mdFoam+ : Advanced molecular -…
  • Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

    We present a code implementing the linearized quasiparticle self-consistent GW method (LQSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW…
  • LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

    Neutron scattering is a powerful experimental technique for characterizing the structure and dynamics of materials on the atomic or molecular scale. However, the interpretation of experimental data from neutron scattering is oftentimes not trivial, partly in a…
  • Phonon Unfolding: A program for unfolding phonon dispersions of materials

    We present Phonon Unfolding, a Fortran90 program for unfolding phonon dispersions. It unfolds phonon dispersions by using a generalized projection algorithm, which can be used to any kind of atomic systems in principle. Thus our present program provides a very…
  • FMFT: fully massive four-loop tadpoles

    We present FMFT — a package written in FORM that evaluates four-loop fully massive tadpole Feynman diagrams. It is a successor of the MATAD package that has been successfully used to calculate many renormalization group functions at three-loop order in a wide…
  • LB3D: A parallel implementation of the Lattice-Boltzmann method for mesoscale simulation of interacting amphiphilic fluids

    We introduce the lattice-Boltzmann code LB3D, version 7.1. Building on a parallel program and supporting tools which have enabled research utilising high performance computing resources for more than 16 years, LB3D version 7 provides a subset of the research a…
  • SYVA: A program to analyze symmetry of molecules based on vector algebra

    Symmetry is a useful concept in physics and chemistry. It can be used to find out some simple properties of a molecule or simplify complex calculations. In this paper a simple vector algebraic method is described to determine all symmetry elements of an To out…
  • BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images

    In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM (BioEM) formalism. By for…
  • Massively parallel data processing for quantitative total flow imaging with optical coherence microscopy and tomography.

    We present an application of massively parallel processing of quantitative flow measurements data acquired using spectral optical coherence microscopy (SOCM). The need for massive signal processing of these particular datasets has been a major hurdle for many…
  • SMILEI: A collaborative, open-source, multi-purpose particle-in-cell code for plasma simulation

    SMILEI is a collaborative, open-source, object-oriented (C++) particle-in-cell code. To benefit from the latest advances in high-performance computing (HPC), SMILEI is co-developed by both physicists and HPC experts. The code’s structures, capabilities, and to…
  • Lennard-Jones type pair-potential method for coarse-grained lipid bilayer membrane simulations in LAMMPS

    Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4∼6 nm…

« Previous page Next page »