Formulation of N- and υ-representable density functional theory. III: Excited states

Eugene S. Kryachko, Eduardo V. Ludeña, Toshikatsu Koga

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18 Citas (Scopus)

Resumen

The local-scaling transformation version of density functional theory is extended to the treatment of excited states. This is accomplished in the context of the super-particle formulation of Katriel [Int. J. Quant. Chem. 23(19$3)1767]. It is shown that for a given superparticle generating wave function, the energy density functional corresponding to the excited-state super-system may be explicitly constructed. The derivation of an Euler-Lagrange equation for the composite excited-state density is discussed. A preliminary calculation for the 21S state of helium is reported.

Idioma originalInglés
Páginas (desde-hasta)325-339
Número de páginas15
PublicaciónJournal of Mathematical Chemistry
Volumen11
N.º1
DOI
EstadoPublicada - dic. 1992
Publicado de forma externa

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