Exact exchange-only density functional theory by means of local scaling transformations

E. V. Ludeña, R. López-Boada, J. E. Maldonado

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11 Citas (Scopus)

Resumen

The density-constrained variation of the kinetic energy of a non-interacting system carried out within the framework of local-scaling transformations is employed in the present work for the purpose of determining exchange-only Kohri Sham orbitals for the beryllium atom as well as the Kohn-Sham exchange-only correlation potential. The starting basis functions are those of Clementi-Roetti and Raffenetti-types. We have also performed an optimization via a densitydriven method. The resulting exchange-only potentials for the examples studied are almost indistinguishable from the Talman-Shadwick potential for the beryllium atom.

Idioma originalInglés
Páginas (desde-hasta)33-39
Número de páginas7
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen330
N.º1-3
DOI
EstadoPublicada - 10 ene. 1995
Publicado de forma externa

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