Local-spin-density functional for multideterminant density functional theory

Details Local-spin-density functional for multideterminant density functional theory Local-spin-density functional for multideterminant density functional theory

2006-01-16

arxiv.org/abs/cond-mat/0601343v2

Phys. Rev. B 73, 155111 (2006)

Physics

Condensed Matter

Materials Science

revised version, ti appear in PRB

Scientific paper

10.1103/PhysRevB.73.155111

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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