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Density-functional theory and the v-representability problem for model strongly correlated electron-systems

Godby, R.W. and Schindlmayr, A. (1995) Density-functional theory and the v-representability problem for model strongly correlated electron-systems. Physical review B. pp. 10427-10435. ISSN 1550-235X

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Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by occupation numbers and overlap of orbitals centered at neighboring atomic sites, as is the local potential by the hopping matrix. This corresponds to a good formal agreement between density-functional theory in real space and second quantization. It is shown that density-functional theory is formally applicable to such systems and the theoretical framework is provided. The question of noninteracting v representability is studied numerically for finite one-dimensional clusters, for which exact results are available, and qualitatively for infinite systems. This leads to the conclusion that the electron density corresponding to interacting systems of the type studied here is in fact not noninteracting v representable because the Kohn-Sham electrons are unable to reproduce the correlation-induced localization correctly.

Item Type: Article
Copyright, Publisher and Additional Information: © 1995 American Physical Society. Published in Physical Review B and 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: 25 Sep 2008 10:43
Last Modified: 31 Jul 2016 00:06
Published Version: http://dx.doi.org/10.1103/PhysRevB.51.10427
Status: Published
Refereed: Yes
URI: http://eprints.whiterose.ac.uk/id/eprint/3993

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