Seidl A, Görling A, Vogl P, Majewski J, Levy M (1996)
Publication Type: Journal article, Original article
Publication year: 1996
Original Authors: Seidl A., Görling A., Vogl P., Majewski J.A., Levy M.
Publisher: American Physical Society
Book Volume: 53
Pages Range: 3764-3774
Journal Issue: 7
URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0001388602&origin=inward
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 Δ 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.
APA:
Seidl, A., Görling, A., Vogl, P., Majewski, J., & Levy, M. (1996). Generalized Kohn-Sham schemes and the band-gap problem. Physical Review B, 53(7), 3764-3774.
MLA:
Seidl, A., et al. "Generalized Kohn-Sham schemes and the band-gap problem." Physical Review B 53.7 (1996): 3764-3774.
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