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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. 052501. -. 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
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 19 Aug 2008 15:37
Last Modified: 16 Oct 2014 18:54
Published Version: http://dx.doi.org/10.1103/PhysRevA.69.052501
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/4021

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