ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations

TL;DR

ePSproc is a MATLAB/Octave toolkit that simplifies post-processing and visualization of complex ePolyScat quantum scattering calculations, making these advanced tools more accessible to researchers.

Contribution

It introduces a comprehensive set of functions for reading, processing, and plotting ePolyScat outputs, reducing barriers for researchers using ePS in quantum scattering studies.

Findings

Enhanced ease of use for ePolyScat outputs

Facilitates visualization and analysis of scattering data

Expected widespread adoption in AMO physics community

Abstract

ePSproc provides codes for post-processing results from ePolyScat (ePS), a suite of codes for the calculation of quantum scattering problems, developed and released by Luchesse \& co-workers (Gianturco et al. 1994)(Natalense and Lucchese 1999)(R. R. Lucchese and Gianturco 2016). ePS is a powerful computational engine for solving scattering problems, but its inherent complexity, combined with additional post-processing requirements, ranging from simple visualizations to more complex processing involving further calculations based on ePS outputs, present a significant barrier to use for most researchers. ePSproc aims to lower this barrier by providing a range of functions for reading, processing and plotting outputs from ePS. Since ePS calculations are currently finding multiple applications in AMO physics (see below), ePSproc is expected to have significant reuse potential in the community, both as a basic tool-set for researchers beginning to use ePS, and as a more advanced post-processing suite for those already using ePS. ePSproc is currently written for Matlab/Octave, and distributed via Github: https://github.com/phockett/ePSproc.