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

Xu Junqing 1 Calogero R. Natoli 2 Peter Krüger 3 Kuniko Hayakawa 2 Didier Sébilleau 4 Li Song 1 Keisuke Hatada 5, 2, 4, *
* Corresponding author
1 National Synchrotron Radiation Laboratory
2 LNF - Laboratori Nazionali di Frascati
3 Graduate School of Advanced Integration Science
4 IPR - Institut de Physique de Rennes
5 UNICAM - Università di Camerino
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 the transition operators (T-matrix) and Green’s functions in MS codes. We show the algorithm of the interface and the example for X-ray absorption spectra of graphene.
Keywords : Multiple Scattering Poisson equation Self-consistent VASP
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Journal articles
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Xu Junqing, Calogero R. Natoli, Peter Krüger, Kuniko Hayakawa, Didier Sébilleau, et al.. ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes. Computer Physics Communications, Elsevier, 2016, 203, pp.331-338. ⟨10.1016/j.cpc.2016.02.031⟩. ⟨hal-01286225⟩

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