Local-spin-density functional for multideterminant density functional theory (Articolo in rivista)

Type
Label
  • Local-spin-density functional for multideterminant density functional theory (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Paziani, S; Moroni, S; Gori-Giorgi, P; Bachelet, GB (2006)
    Local-spin-density functional for multideterminant density functional theory
    in Physical review. B, Condensed matter and materials physics (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Paziani, S; Moroni, S; Gori-Giorgi, P; Bachelet, GB (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 73 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Roma La Sapienza, INFM, Ctr Stat Mech & Complex, I-00185 Rome, Italy; Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy; INFM, DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy; Univ Paris 06, CNRS, Chim Theor Lab, F-75252 Paris, France (literal)
Titolo
  • Local-spin-density functional for multideterminant density functional theory (literal)
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. (literal)
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