es2ms: Interface from electronic structure codes to multiple scattering codes

Naoki Komiya*, Fukiko Ota, Junqing Xu, Keisuke Hatada

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

1 Scopus citations

Abstract

We present an interface package, called es2ms (Xu J et al. Comput Phys Commun, 203:331, 2016, [1]) for passing self-consistent charge density and potential from Electronic Structure (ES) codes to Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudopotential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve the transition operators (T-matrix) and Green’s functions in MS codes. For Gaussian basis set programs, we solve recurrence relations to obtain the Coulomb potential. We describe the algorithms of the interface and an example.

Original languageEnglish
Title of host publicationSpringer Proceedings in Physics
PublisherSpringer Science and Business Media, LLC
Pages275-282
Number of pages8
DOIs
StatePublished - 2018

Publication series

NameSpringer Proceedings in Physics
Volume204
ISSN (Print)0930-8989
ISSN (Electronic)1867-4941

ASJC Scopus subject areas

  • General Physics and Astronomy

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