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Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron

Godby, R.W., Schlüter, M. and Sham, L.J. (1986) Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron. Physical Review Letters, 56 (22). pp. 2415-2418. ISSN 0031-9007

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Abstract

We obtain an accurate density-functional exchange-correlation potential, Vxc(r), for silicon, from calculations of the self-energy Σ(r,r′,ω). No local-density approximation (LDA) is used for Vxc. The band structure with this Vxc is in remarkably close agreement with that obtained with the LDA, while both differ significantly from the quasiparticle spectrum of Σ. The 50% band-gap error found in LDA calculations is therefore not caused by the LDA but by the discontinuity, Δ, in the exact Vxc on addition of an electron.

Item Type: Article
Copyright, Publisher and Additional Information: © 1986 American Physical Society.
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 18 Sep 2008 15:27
Last Modified: 18 Sep 2008 15:27
Published Version: http://link.aps.org/abstract/PRL/v56/p2415
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevLett.56.2415
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3961

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