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EnglishBased 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.
http://hdl.handle.net/11573/15220| Titolo: | Local-spin-density functional for multideterminant density functional theory |
| Autori interni: | BACHELET, Giovanni Battista |
| Data di pubblicazione: | 2006 |
| Rivista: | PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS |
| 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. |
| Handle: | http://hdl.handle.net/11573/15220 |
| Appare nelle tipologie: | 01.a Pubblicazione su Rivista |
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