Computer Physics Communications
Published on behalf of Elsevier
ISSN: 00104655
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 atomisticlevel 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… 
LennardJones type pairpotential method for coarsegrained lipid bilayer membrane simulations in LAMMPS
Lipid bilayer membranes have been extensively studied by coarsegrained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarsegraining, where several lipids are coarsegrained 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 superheavy 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 threeterm 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 opensource 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 coupledcluster program for closedshell atoms and ions in FORTRAN
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupledcluster equations for closedshell and onevalence atoms and ions. The parallelization is implemented through the use of message passing interface, which is for The… 
New version of hexecs, the Bspline implementation of exterior complex scaling method for solution of electron–hydrogen scattering
We provide an updated version of the program hexecs 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 opensource 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 finitedifference formulation and parallel implementation of Density Functional Theory: Isolated clusters
As the first component of SPARC (Simulation Package for Abinitio Realspace Calculations), we present an accurate and efficient finitedifference formulation and parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, a… 
ATrack: A new approach for detection of moving objects in FITS images
We have developed a fast, opensource, crossplatform pipeline, called ATrack, 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 opensource code for calculating accurate molecular infrared spectra
The PyVCI program package is a general purpose opensource 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 semiautomatic 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… 
Computeraided cluster expansion: An efficient algebraic approach for open quantum manyparticle 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…