Datasets associated with articles published in Computer Physics Communications

  • Amp: A modular approach to machine learning in atomistic simulations

    Electronic structure calculations, such as those employing Kohn–Sham density functional theory or ab initio wavefunction theories, have allowed for atomistic-level understandings of a wide variety of phenomena and properties of matter at small scales. However,…
  • A new method for improved global mapping forecast

    The Maple package TimeS for time series analysis has a new feature and an improvement in forecasting by phase space reconstruction. An optional argument in the computational routines that allows the researcher to choose the different number of steps ahead to…
  • mr: A C++ library for the matching and running of the Standard Model parameters

    We present the C++ program library mr that allows us to reliably calculate the values of the running parameters in the Standard Model at high energy scales. The initial conditions are obtained by relating the running parameters in the View the MS scheme to at…
  • 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…
  • KEWPIE2: A Cascade Code for the Study of Dynamical Decay of Excited Nuclei

    KEWPIE–a cascade code devoted to investigating the dynamical decay of excited nuclei, specially designed for treating very low probability events related to the synthesis of super-heavy nuclei formed in fusion–evaporation reactions–has been improved and in C++…
  • An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential

    An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by…
  • Efficient computation of Laguerre polynomials

    An efficient algorithm and a Fortran 90 module (LaguerrePol) for computing Laguerre polynomials L_n^(α)(z) are presented. The standard three-term recurrence relation satisfied by the polynomials and different types of asymptotic expansions valid for n large α…
  • EMUstack: an open source route to insightful electromagnetic computation via the Bloch mode scattering matrix method

    We describe EMUstack, an open-source implementation of the Scattering Matrix Method (SMM) for solving field problems in layered media. The fields inside nanostructured layers are described in terms of Bloch modes that are found using the Finite Element Method…
  • SOSpin, a C++ library for Yukawa decomposition in SO(2N) models

    We present in this paper the SOSpin library, which calculates an analytic decomposition of the Yukawa interactions invariant under any SO(2N) group in terms of an SU(N) basis. We make use of the oscillator expansion formalism, where the SO(2N) spinor are in of…
  • MCMC2 (version 1.1.2): A Monte Carlo code for multiply charged clusters

    This version of the MCMC2 program corrects several glitches of earlier versions and adapts the keyword environment of radial, angular, and evaporation histograms to remove some useless columns in the data files or simply prevent their creation, when desired.…
  • RCCPAC: A parallel relativistic coupled-cluster program for closed-shell atoms and ions in FORTRAN

    We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing interface, which is for The…
  • New version of hex-ecs, the B-spline implementation of exterior complex scaling method for solution of electron–hydrogen scattering

    We provide an updated version of the program hex-ecs originally presented in Comput. Phys. Commun. 185 (2014) 2903–2912. The original version used an iterative method preconditioned by the incomplete LU factorization (ILU), which–though very stable and a large…
  • RandSpg: an open-source program for generating atomistic crystal structures with specific spacegroups

    A new algorithm, RandSpg, that can be used to generate trial crystal structures with specific space groups and compositions is described. The program has been designed for systems where the atoms are independent of one another, and it is therefore primarily to…
  • SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

    As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, a…
  • A-Track: A new approach for detection of moving objects in FITS images

    We have developed a fast, open-source, cross-platform pipeline, called A-Track, for detecting the moving objects (asteroids and comets) in sequential telescope images in FITS format. The pipeline is coded in Python 3. The moving objects are detected using a We…
  • 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…
  • Updated Core Libraries of the ALPS Project

    The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated systems. The libraries provide a convenient set a…
  • PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

    The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and (VCI) a…
  • New Developments in FeynCalc 9.0

    In this note we report on the new version of FeynCalc, a Mathematica package for symbolic semi-automatic evaluation of Feynman diagrams and algebraic expressions in quantum field theory. The main features of version 9.0 are: improved tensor reduction and of of…
  • Computer-aided cluster expansion: An efficient algebraic approach for open quantum many-particle systems

    We introduce an equation of motion approach that allows for an approximate evaluation of the time evolution of a quantum system, where the algebraic work to derive the equations of motion is done by the computer. The introduced procedures offer a variety of of…

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