Assessment of density-functional approximations: Long-range correlations and self-interaction effects

Jung, J, Garcia-Gonzalez, P, Alvarellos, J E and Godby, R W (2004) Assessment of density-functional approximations: Long-range correlations and self-interaction effects. Physical Review A. -. ISSN 1050-2947

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Abstract

The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.

Item Type:	Article
Copyright, Publisher and Additional Information:	© 2004 American Physical Society. This is an author produced version of a paper published in Physical Review A. Uploaded in accordance with the publisher's self archiving policy.
Keywords:	GENERALIZED GRADIENT APPROXIMATION, ELECTRON-GAS, ACCURATE, ENERGY
Academic Units:	The University of York > Physics (York)
Depositing User:	Physics Import
Date Deposited:	19 Aug 2008 15:37
Last Modified:	19 Feb 2013 11:54
Published Version:	http://dx.doi.org/10.1103/PhysRevA.69.052501
Status:	Published
Refereed:	Yes
Related URLs:	http://arxiv.org/abs/cond-mat/0404559 http://link.aps.org/abstract/PRA/v69/e05...
URI:	http://eprints.whiterose.ac.uk/id/eprint/4021

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