ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes

Published: 1 June 2016| Version 1 | DOI: 10.17632/dy5j3y9kpv.1
Contributors:
Junqing Xu,
Calogero R. Natoli,
Peter Krüger,
Kuniko Hayakawa,
Didier Sébilleau,
Li Song,
Keisuke Hatada

Description

Abstract We present an interface package, called ES2MS, 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 pseudo potential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve ... Title of program: ES2MS-1.0 Catalogue Id: AFAB_v1_0 Nature of problem Reconstruction of full-potential for Multiple Scattering codes from external charge densities, data transformation between cartesian supercell mesh onto radial meshes of real space cluster. Versions of this program held in the CPC repository in Mendeley Data AFAB_v1_0; ES2MS-1.0; 10.1016/j.cpc.2016.02.031 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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Categories

Surface Science, Condensed Matter Physics, Computational Physics

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