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arxiv: cond-mat/0601343 · v2 · submitted 2006-01-16 · ❄️ cond-mat.mtrl-sci · physics.chem-ph

Local-spin-density functional for multideterminant density functional theory

classification ❄️ cond-mat.mtrl-sci physics.chem-ph
keywords functionaldensityelectronexchange-correlationlocal-spin-densityquantumtheoryaccurate
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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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