Variational principle with built-in pure state N-representability conditions. The two-electron case

Eduardo V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

3 Citas (Scopus)

Resumen

We have considered the variational problem for the energy functional Tr[H0Θn], subject to the condition that at all stages of variation Θn ∈ Pn, where Pn is the set of pure-state nth-order density operators, and at the same time, to the condition that Θn map into γ, a given reduced first order density operator. An application of this method is carried out for the two-electron case, where it is shown that this procedure is equivalent to the direct variational determination of natural spin-orbitals.

Idioma originalInglés
Páginas (desde-hasta)371-382
Número de páginas12
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen123
N.º3-4
DOI
EstadoPublicada - ago. 1985
Publicado de forma externa

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