2 research outputs found
Local-spin-density functional for multideterminant density functional theory
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.Comment: revised version, ti appear in PR