Trends in self-energy operators and their corresponding exchange-correlation potentials

R. W. Godby, M. Schlüter, and L. J. Sham
Phys. Rev. B 36, 6497 – Published 15 October 1987
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Abstract

We examine the trends in the self-energy operators of Si, diamond, GaAs, and AlAs, and in their corresponding exchange-correlation potentials Vxc and their discontinuities Δ. The potentials are calculated from the self-energies, thus avoiding use of a local-density approximation (LDA). In each case about 80% of the LDA band-gap error is also present for the true density-functional theory eigenvalue difference derived from Vxc and so is caused by Δ. The self-energies themselves, calculated in the Hedin-Lundqvist GW approximation, reproduce the experimental quasiparticle energies accurately, and are also shown to be well modeled by a simple functional form in real space.

  • Received 26 March 1987

DOI:https://doi.org/10.1103/PhysRevB.36.6497

©1987 American Physical Society

Authors & Affiliations

R. W. Godby

  • AT&T Bell Laboratories, 600 Mountain Avenue, Murray Hill, New Jersey 07974-2070

M. Schlüter

  • Institute for Theoretical Physics, University of California, Santa Barbara, California 93106

L. J. Sham

  • Department of Physics, University of California at San Diego, La Jolla, California 92093

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Vol. 36, Iss. 12 — 15 October 1987

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