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Investigating exact density-functional theory of a model semiconductor

Knorr, W. and Godby, R.W. (1992) Investigating exact density-functional theory of a model semiconductor. Physics Review Letters, 68 (5). pp. 639-641. ISSN 0031-9007

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Using the diffusion quantum Monte Carlo method, we calculte the ground-state density and energy, and the quasiparticle band gap, of a model semiconductor. The exchange-correlation potential of density-functional theory (DFT), Vxc(r), is obtained using optimization techniques. From this we calculate the DFT functionals Esc and Ts and the DFT band gap for various external potentials and compare the results with the local-density approximation (LDA). Whereas energies are found to be very accurate in the LDA, and the density reasonably good, we find large differences in the shape of Vxc(r).

Item Type: Article
Copyright, Publisher and Additional Information: © 1992 American Physical Society.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 25 Sep 2008 09:56
Last Modified: 25 Sep 2008 09:57
Published Version: http://link.aps.org/abstract/PRL/v68/p639
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevLett.68.639
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3976

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