Computer Physics Communications
Published on behalf of Elsevier
ISSN: 00104655
Datasets associated with articles published in Computer Physics Communications

Multiple elastic scattering of electrons in condensed matter
Since the 1940s, much attention has been devoted to the problem of accurate theoretical description of electron transport in condensed matter. The needed information for describing different aspects of the electron transport is the angular distribution of This… 
QDENSITY/QCWAVE: A Mathematica quantum computer simulation update
The Mathematica quantum computer simulation packages QDENSITY and QCWAVE are updated for Mathematica 910.3. An overview is given of the new QDensity, QCWave, BTSystem and Circuits packages, which includes: (1) improved treatment of tensor products of states… 
OpenMP, OpenMP/MPI, and CUDA/MPI C programs for solving the timedependent dipolar GrossPitaevskii equation
We present new versions of the previously published C and CUDA programs for solving the dipolar Gross–Pitaevskii equation in one, two, and three spatial dimensions, which calculate stationary and nonstationary solutions by propagation in imaginary or real are… 
Geant4DNA simulations using complex DNA geometries generated by the DnaFabric tool
Several DNA representations are used to study radioinduced complex DNA damages depending on the approach and the required level of granularity. Among all approaches, the mechanistic one requires the most resolved DNA models that can go down to atomistic DNA a… 
CUDA programs for solving the timedependent dipolar GrossPitaevskii equation in an anisotropic trap
In this paper we present new versions of previously published numerical programs for solving the dipolar Gross–Pitaevskii (GP) equation including the contact interaction in two and three spatial dimensions in imaginary and in real time, yielding both and New a… 
Hybrid OpenMP/MPI programs for solving the timedependent GrossPitaevskii equation in a fully anisotropic trap
We present hybrid OpenMP/MPI (Open MultiProcessing/Message Passing Interface) parallelized versions of earlier published C programs (D. Vudragovi\'{c} et al. (2012) [1]) for calculating both stationary and nonstationary solutions of the timedependent (GP)… 
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient of a… 
MEAMfit: A referencefree modified embedded atom method (RFMEAM) energy and forcefitting code
MEAMfit v1.02. Changes: various bug fixes; speed of singleshot energy and force calculations (not optimization) increased by x10; elements up to Cn (Z=112) now correctly read from vasprun.xml files; EAM fits now produce Camelion output files; changed max of… 
OpenMP Fortran and C programs for solving the timedependent GrossPitaevskii equation in an anisotropic trap
We present new version of previously published Fortran and C programs for solving the GrossPitaevskii equation for a BoseEinstein condensate with contact interaction in one, two and three spatial dimensions in imaginary and real time, yielding both and To on… 
METHES: A Monte Carlo collision code for the simulation of electron transport in low temperature plasmas
We present a freely available MATLAB code for the simulation of electron transport in arbitrary gas mixtures in the presence of uniform electric fields. For steadystate electron transport, the program provides the transport coefficients, reaction rates and is… 
HOSocean: Opensource solver for nonlinear waves in open ocean based on HighOrder Spectral method
HOSocean is an efficient HighOrder Spectral code developed to solve the deterministic propagation of nonlinear wavefields in open ocean. HOSocean is released as opensource, developed and distributed under the terms of GNU General Public License (GPLv3). a… 
FIESTA 4: optimized Feynman integral calculations with GPU support
This paper presents a new major release of the program FIESTA (Feynman Integral Evaluation by a Sector decomposiTion Approach). The new release is mainly aimed at optimal performance at large scales when one is increasing the number of sampling points in to… 
RHEED intensities from twodimensional heteroepitaxial nanoscale systems of GaN on an Si surface
This paper presents a computer program, which facilitates the calculation of changes the intensity of RHEED oscillations from the heteroepitaxial structures of (0001)GaN films nucleated on a Si surface. The calculations are based on the use of a dynamical and… 
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++… 
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,… 
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… 
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… 
pyIAST: Ideal Adsorbed Solution Theory (IAST) Python Package
Ideal adsorbed solution theory (IAST) is a widelyused thermodynamic framework to readily predict mixedgas adsorption isotherms from a set of purecomponent adsorption isotherms. We present an opensource, userfriendly Python package, pyIAST, to perform IAST… 
BASDet: Bayesian Approach(es) for Structure Determination from Single Molecule Xray Diffraction Images
Xray free electron lasers (XFEL) are expected to enable molecular structure determination in single molecule diffraction experiments. In this paper, we describe an implementation of two orthogonal Bayesian approaches, previously introduced in Walczak and of a… 
MAGE (Mfile/Mif Automatic GEnerator): A graphical interface tool for automatic generation of Object Oriented Micromagnetic Framework configuration files and Matlab scripts for results analysis
We present a tool for fullyautomated generation of both simulations configuration files (Mif) and Matlab scripts for automated data analysis, dedicated for Object Oriented Micromagnetic Framework (OOMMF). We introduce extended graphical user interface (GUI)…