Generalized Kohn-Sham schemes and the band-gap problem

A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy
Phys. Rev. B 53, 3764 – Published 15 February 1996
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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 Δxc 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. © 1996 The American Physical Society.

  • Received 24 August 1995

DOI:https://doi.org/10.1103/PhysRevB.53.3764

©1996 American Physical Society

Authors & Affiliations

A. Seidl, A. Görling, P. Vogl, and J. A. Majewski

  • Walter Schottky Institut and Physik Department, Technische Universität München, 85748 Garching, Germany

M. Levy

  • Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

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Issue

Vol. 53, Iss. 7 — 15 February 1996

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