Journal Article

FZJ-2016-01200

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The Korringa–Kohn–Rostoker method with projection potentials: exact result for the density

Zeller, R. (Corresponding author)FZJ*

2015
IOP Publ. Bristol

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Please use a persistent id in citations: doi:10.1088/0953-8984/27/30/306301

Abstract: A well known problem in the Korringa–Kohn–Rostoker (KKR) multiple-scattering method concerns the error in density normalization arising from finite angular momentum expansions used in numerical treatments. It is shown that this problem can be solved if the potential around each atom is understood as a non-local projection potential in angular momentum space and that the density can be calculated exactly without infinite angular momentum sums if the projection acts on a finite subspace of spherical harmonics. This restriction implicates no loss of generality because an arbitrary potential can be approximated by increasing the subspace as closely as desired.

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Contributing Institute(s):

1. Theoretische Nanoelektronik (IAS-3)

Research Program(s):

1. 144 - Controlling Collective States (POF3-144) (POF3-144)

Appears in the scientific report 2015

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; National-Konsortium ; Nationallizenz ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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