Phys. Rev. B 73, 155111 (2006) [9 pages]Local-spin-density functional for multideterminant density functional theoryReceived 16 January 2006; published 14 April 2006 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. © 2006 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.73.155111
DOI:
10.1103/PhysRevB.73.155111
PACS:
71.15.Mb, 71.10.Ca, 05.30.Fk, 02.70.Ss
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