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The Korringa–Kohn–Rostoker method with projection potentials: exact result for the density

By Rudolf Zeller


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

Topics: info:eu-repo/classification/ddc/530
Publisher: IOP Publ.
Year: 2015
DOI identifier: 10.1088/0953-8984/27/30/306301
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