The nonlocal correlation function G(1,2) in density functional theory

Aníabal Sierraalta, Eduardo V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

5 Citas (Scopus)

Resumen

We have analyzed the nonlocal contribution A(1) = ∇1 · ∇2G(1,2)|2→1 to the kinetic energy density term for a few representative atomic systems in order to gain some insight into the factors which are responsible for the occurrence of shell structure. We have advanced a method for obtaining the nonlocal correlation function G(1,2) once A(1) is known. We discuss simple analytic approximations to A(1) and hence to G(1,2) which could be used for the construction of an energy density functional based on ρ.

Idioma originalInglés
Páginas (desde-hasta)277-287
Número de páginas11
PublicaciónInternational Journal of Quantum Chemistry
Volumen30
N.º20 S
DOI
EstadoPublicada - 1986
Publicado de forma externa

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