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

Godby, R.W., Schlüter, M. and Sham, L.J. (1987) Trends in self-energy operators and their corresponding exchange-correlation potentials. Physical Review B, 36 (12). pp. 6497-6500. ISSN 1098-0121

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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.

Item Type: Article
Copyright, Publisher and Additional Information: © 1987 American Physical Society.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 18 Sep 2008 16:05
Last Modified: 18 Sep 2008 16:05
Published Version: http://link.aps.org/abstract/PRB/v36/p6497
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevB.36.6497
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3964

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