The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation

Published: 1 December 2009| Version 1 | DOI: 10.17632/g6czxh6vbk.1
N. Sanna, I. Baccarelli, G. Morelli


Abstract VOLSCAT is a computer program which implements the Single Center Expansion (SCE) method to solve the scattering equation for the elastic collision of electrons/positrons off molecular targets. The scattering potential needed is calculated by on-the-fly calls to the external SCELib library for molecular properties, recently ported to GPU computing environment and ClearSpeed platforms, and made available by means of an Application Program Interface (SCELib-API) which is also provided with the V... Title of program: VOLSCAT V1.0 Catalogue Id: AEEW_v1_0 Nature of problem In this set of codes an efficient procedure is implemented to calculate partial cross section for the scattering between an electron/positron and a molecular target as a function of the collision energies. Versions of this program held in the CPC repository in Mendeley Data AEEW_v1_0; VOLSCAT V1.0; 10.1016/j.cpc.2009.07.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics