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A quantum Monte Carlo study of density-functional theory for a semiconducting wire

Knorr, W. and Godby, R.W. (1994) A quantum Monte Carlo study of density-functional theory for a semiconducting wire. Physical Review B, 50 (3). pp. 1779-1791. ISSN 1098-0121

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Abstract

We use diffusion quantum Monte Carlo (DQMC) techniques to obtain accurate estimates of the components of the Kohn-Sham effective potential of density-functional theory for a model semiconductor, and the corresponding components of the energy functional, by determining the local potential which, when filled with noninteracting electrons, reproduces the DQMC electron density. The results are compared with the widely used local-density approximation. There is a large deviation in the exchange-correlation potential, a slight deviation in the electron density, but a very small deviation in the total energy and its components. We also use DQMC techniques to calculate the quasiparticle band gap, and hence the discontinuity Δ in the exchange-correlation potential on the addition of an electron.

Item Type: Article
Copyright, Publisher and Additional Information: © 1994 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 10:09
Last Modified: 25 Sep 2008 10:09
Published Version: http://link.aps.org/abstract/PRB/v50/p1779
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevB.50.1779
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3986

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