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

Article details

Software metapaper, structured for the Journal of Open Research Software (JORS).

Online version (Authorea) can be found at https://www.authorea.com/users/71114/articles/122402/_show_article

Github (software repository): github.com/phockett/ePSproc

Figshare repository (manuscript & source files): DOI: 10.6084/m9.figshare.3545639

10/08/16 - This fork for review.

(1) Overview

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

Paper Authors

1. Hockett, Paul (femtolab.ca)

Paper Author Roles and Affiliations

1. National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario, Canada

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 1994, Natalense 1999, R. R. Lucchese 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.

Keywords

  1. 1.

    Photoionization

  2. 2.

    Photoelectron angular distributions

  3. 3.

    Electron-molecule scattering

  4. 4.

    ePolyScat

  5. 5.

    AMO physics

  6. 6.

    Quantum physics

  7. 7.

    Dipole matrix elements

  8. 8.

    Matlab

  9. 9.

    Octave

Introduction

The ePolyScat (ePS) suite, developed and released by Lucchese & co-workers (Gianturco 1994, Natalense 1999, R. R. Lucchese 2016), provides an open source software tool to the AMO physics community for the calculation of a range of quantum scattering problems. At heart, the codes use a Schwinger variational method to