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

A. Schindlmayr, R.W. Godby, Physical Review B 51 (1995) 10427–10435.

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Abstract
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-dimnsional 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.
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Journal Title
Physical Review B
Volume
51
Issue
16
Page
10427-10435
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Schindlmayr A, Godby RW. Density-functional theory and the v-representability problem for model strongly correlated electron systems. Physical Review B. 1995;51(16):10427-10435. doi:10.1103/PhysRevB.51.10427
Schindlmayr, A., & Godby, R. W. (1995). Density-functional theory and the v-representability problem for model strongly correlated electron systems. Physical Review B, 51(16), 10427–10435. https://doi.org/10.1103/PhysRevB.51.10427
@article{Schindlmayr_Godby_1995, title={Density-functional theory and the v-representability problem for model strongly correlated electron systems}, volume={51}, DOI={10.1103/PhysRevB.51.10427}, number={16}, journal={Physical Review B}, publisher={American Physical Society}, author={Schindlmayr, Arno and Godby, Rex William}, year={1995}, pages={10427–10435} }
Schindlmayr, Arno, and Rex William Godby. “Density-Functional Theory and the v-Representability Problem for Model Strongly Correlated Electron Systems.” Physical Review B 51, no. 16 (1995): 10427–35. https://doi.org/10.1103/PhysRevB.51.10427.
A. Schindlmayr and R. W. Godby, “Density-functional theory and the v-representability problem for model strongly correlated electron systems,” Physical Review B, vol. 51, no. 16, pp. 10427–10435, 1995.
Schindlmayr, Arno, and Rex William Godby. “Density-Functional Theory and the v-Representability Problem for Model Strongly Correlated Electron Systems.” Physical Review B, vol. 51, no. 16, American Physical Society, 1995, pp. 10427–35, doi:10.1103/PhysRevB.51.10427.
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© 1995 American Physical Society
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