Datasets associated with articles published in Computer Physics Communications

Capture cross section with quantum diffusion approach
A C++ code for calculating the capture of a projectile by target nucleus is described. The code is based on the quantum diffusion model developed for considering collisions of nuclei at energies below and above the Coulomb barrier. The code provides the cross… 
Concurrent Cuba
This program has been imported from the CPC Program Library held at Queen's University Belfast (19692018) Abstract The parallel version of the multidimensional numerical integration package Cuba is presented and achievable speedups discussed. The is based… 
HASEonGPU—An adaptive, loadbalanced MPI/GPUcode for calculating the amplified spontaneous emission in high power laser media
We present an adaptive Monte Carlo algorithm for computing the amplified spontaneous emission (ASE) flux in laser gain media pumped by pulsed lasers. With the design of high power lasers in mind, which require large size gain media, we have developed the open… 
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… 
EPW: Electronphonon coupling, transport and superconducting properties using maximally localized Wannier functions
The EPW (ElectronPhonon coupling using Wannier functions) software is a Fortran90 code that uses densityfunctional perturbation theory and maximally localized Wannier functions for computing electron–phonon couplings and related properties in solids and The… 
BASDet: Bayesian approach(es) for structure determination from single molecule Xray diffraction images
This program has been imported from the CPC Program Library held at Queen's University Belfast (19692018) Abstract Xray free electron lasers (XFEL) are expected to enable molecular structure determination in single molecule diffraction experiments. In this… 
GetDDM: An open framework for testing optimized Schwarz methods for timeharmonic wave problems
This program has been imported from the CPC Program Library held at Queen's University Belfast (19692018) Abstract We present an open finite element framework, called GetDDM, for testing optimized Schwarz domain decomposition techniques for timeharmonic a… 
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… 
Sailfish: A flexible multiGPU implementation of the lattice Boltzmann method
This program has been imported from the CPC Program Library held at Queen's University Belfast (19692018) Abstract We present Sailfish, an open source fluid simulation package implementing the lattice Boltzmann method (LBM) on modern Graphics Processing We… 
KAPPA: Kinetic approach to physical processes in atmospheres library in C++
KAPPA, an opensource software library for the computation of thermodynamic and transport properties in nonequilibrium gas flows and species production rates, is presented. Thermodynamic properties rely on custom databases which describe the characteristics A…