Generalized Kohn-Sham schemes and the band-gap problem

A. Seidl, A. Görling, P. Vogl, J. Majewski, M. Levy

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1005 Scopus citations

Abstract

As an alternative to the standard Kohn-Sham procedure, other exact realizations of density-functional theory (generalized Kohn-Sham methods) are presented. The corresponding generalized Kohn-Sham eigenvalue gaps are shown to incorporate part of the discontinuity (Formula presented) of the exchange-correlation potential of standard Kohn-Sham theory. As an example, a generalized Kohn-Sham procedure splitting the exchange contribution to the total energy into a screened, nonlocal and a local density component is considered. This method leads to band gaps far better than those of local-density approximation and to good structural properties for the materials Si, Ge, GaAs, InP, and InSb.

Original languageEnglish
Pages (from-to)3764-3774
Number of pages11
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number7
DOIs
StatePublished - 1996

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