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Local-spin-density functional for multideterminant density functional theory

Simone Paziani·Saverio Moroni·Paola Gori-Giorgi·Giovanni B. Bachelet
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Abstract

Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range coulombic tail. This allows us to construct an analytic local-spin-density exchange-correlation functional appropriate to new, multideterminantal versions of the density functional theory, where quantum chemistry and approximate exchange-correlation functionals are combined to optimally describe both long- and short-range electron correlations.

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BibTeXRIS

Simone Paziani, Saverio Moroni, Paola Gori-Giorgi, Giovanni B. Bachelet. 2006-03-07. Local-spin-density functional for multideterminant density functional theory. https://doi.org/10.1103/physrevb.73.155111

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