Assessment of dynamical and nondynamical correlation energy components for the beryllium-atom isoelectronic sequence

E. Valderrama, E. V. Ludeña, J. Hinze

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37 Citas (Scopus)

Resumen

The partitioning of electron correlation energy into dynamical and nondynamical components is examined in the context of the local-scaling transformation version of density-functional theory. An assessment is made of the relative importance of these components for the beryllium atom and its isoelectronic sequence. In particular, the problem of finding a multiconfiguration reference wave function differing only in dynamical correlation from the exact wave function is considered. It is shown that to a good approximation this reference wave function is given by Ψ = C11s22s2 + C21s22p2. The concepts of "long-range" and "short-range" correlation are re-examined from a perspective based on the reference wave function.

Idioma originalInglés
Páginas (desde-hasta)2343-2353
Número de páginas11
PublicaciónJournal of Chemical Physics
Volumen110
N.º5
DOI
EstadoPublicada - 1 feb. 1999
Publicado de forma externa

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