Is the Hohenberg-Kohn-Sham version of DFT a semi-empirical theory?

Eduardo V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

24 Citas (Scopus)


The question of whether the Hohenberg-Kohn-Sham version of density functional theory (HKS-DFT), a semi-empirical theory is treated by resorting to an analysis of its foundations. In particular, it is shown that the construction of the universal functional F[ρ] in HKS-DFT is equivalent to solving the N representability problem for the 2-matrix. Also, the relationship between the Hohenberg-Kohn theorem and the Legendre transformation is discussed and some of the positions concerning the N-dependence (or N-independence) of the universal functional are presented. Finally, some comments are made concerning the reasons why in many cases HKS-DFT turns out to be so highly successful.

Idioma originalInglés
Páginas (desde-hasta)25-29
Número de páginas5
PublicaciónJournal of Molecular Structure: THEOCHEM
N.º1-3 SPEC. ISS.
EstadoPublicada - 8 nov. 2004
Publicado de forma externa


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