Self-consistent multiplicative constant method for the exchange energy in density-functional theory

Valentin V. Karasiev, Eduardo V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

12 Citas (Scopus)

Resumen

A self-consistent multiplicative constant (SCMC) method for the exchange energy in density-functional theory (DFT) was discussed. Calculations for atoms and diatomic molecules were presented. It was proved that the exchange energy evaluated from Kohn-Sham exchange-only determinant was an upper bound to the Hartree-Fock exchange energy.

Idioma originalInglés
Número de artículo062510
Páginas (desde-hasta)625101-6251010
Número de páginas5625910
PublicaciónPhysical Review A
Volumen65
N.º6 A
DOI
EstadoPublicada - jun. 2002
Publicado de forma externa

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