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.

Local-spin-density functional for multideterminant density functional theory / Simone, Paziani; Saverio, Moroni; Paola Gori, Giorgi; Bachelet, Giovanni Battista. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 73:15(2006), pp. 155111-155117. [10.1103/physrevb.73.155111]

Local-spin-density functional for multideterminant density functional theory

BACHELET, Giovanni Battista
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.
2006
01 Pubblicazione su rivista::01a Articolo in rivista
Local-spin-density functional for multideterminant density functional theory / Simone, Paziani; Saverio, Moroni; Paola Gori, Giorgi; Bachelet, Giovanni Battista. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 73:15(2006), pp. 155111-155117. [10.1103/physrevb.73.155111]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/15220
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