Analysis of various quantum mechanical and DFT energy definitions. Application to atomic isoelectronic series

V. Karasiev, E. Valderrama, E. V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

3 Citas (Scopus)

Resumen

Relations between the quantum mechanical and density functional theory definitions for exchange, exchange-correlation and correlation energy components are discussed. Highly accurate calculations of these quantities are provided for the He, Li and Be isoelectronic series (involving first-row atoms). The possibility of approximating the DFT correlation energy by means of a functional depending on just the Hartree-Fock density is also explored for these isoelectronic series. (C) 2000 Elsevier Science B.V.

Idioma originalInglés
Páginas (desde-hasta)195-206
Número de páginas12
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen501-502
DOI
EstadoPublicada - 28 abr. 2000
Publicado de forma externa

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