The Kohn-Sham formalism: A critique and an extension

Eduardo V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

2 Citas (Scopus)

Resumen

The kohn-Sham formalism is critically reviewed for the purpose of pointing out some of its difficulties. In particular, it is shown that the equality between the one-electron density ρ{variant}Φ (r) given in terms of N single-particle functions and ρ{variant}Ψ(r) expressed in terms of m > N orbitals, does not guarantee that the variational space remains unmodified. An extension of the Kohn-Sham equations is discussed in the context of a two-step variation of the reduced first-order density operator expressed in an orbital expansion.

Idioma originalInglés
Páginas (desde-hasta)39-50
Número de páginas12
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen166
N.ºC
DOI
EstadoPublicada - jun. 1988
Publicado de forma externa

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