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Local-spin-density functional for multideterminant density functional theory

Articolo
Data di Pubblicazione:
2006
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.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
ELECTRON-ELECTRON INTERACTION; EXCHANGE-CORRELATION ENERGY; GAS CORRELATION-ENERGY; CORRELATION HOLES; WAVE-FUNCTIONS
Elenco autori:
Bachelet, GIOVANNI BATTISTA; Moroni, Saverio
Autori di Ateneo:
MORONI SAVERIO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/170736
Pubblicato in:
PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (ONLINE)
Journal
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