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Dimensional crossover of the exchange-correlation density functional

Garcia-González, P. (2000) Dimensional crossover of the exchange-correlation density functional. Physics Review B, 62 (4). pp. 2321-2329. ISSN 1550-235x

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In this paper we focus on the dimensional properties of the exchange-correlation (XC) density functional. Due to its universal character, the exact XC functional can be used to describe electron systems confined in any number of dimensions. However, we show that the most popular XC models (the local density and the generalized gradient approximations) fail in this respect. This limitation can be avoided by using nonlocal models, such as the weighted density approximation (WDA). Concretely, we demonstrate that the same WDA functional gives accurate XC energies and pair-correlation functions for both three-dimensional (3D) and 2D homogeneous electron gas. The practical consequences of these dimensional properties are evident when applying the XC functional models to a simple, but more realistic, quasi-2D electron system.

Item Type: Article
Copyright, Publisher and Additional Information: © 2006 American Physical Society. This is an author produced version of a paper published in Physical Review B. Uploaded in accordance with the publisher's self archiving policy.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 01 Aug 2008 15:39
Last Modified: 01 Aug 2008 15:39
Published Version: http://link.aps.org/abstract/PRB/v62/p2321
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevB.62.2321
URI: http://eprints.whiterose.ac.uk/id/eprint/4038

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