Hartree-Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the lithium and beryllium atoms

R. López-Boada, E. V. Ludeña

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3 Citas (Scopus)

Resumen

We advance a reformulation of the Hartree-Fock problem in the context of the local-scaling transformation version of density functional theory. Explicit functionals of the energy are obtained. These functionals are expressed in terms of both the one-particle density and the local-scaling transformation function - itself an implicit function of the one-particle density. Variational calculations for the lithium and beryllium atoms based on these functionals yield upper bounds to the Hartree-Fock energies that are undistinguishable from the Clementi-Roetti values. Moreover, evaluation of these optimized functionals at the one-particle densities obtained from the 12-term Raffenetti orbitals yield the limiting values for the Hartree-Fock energies for these atoms.

Idioma originalInglés
Páginas (desde-hasta)485-496
Número de páginas12
PublicaciónInternational Journal of Quantum Chemistry
Volumen69
N.º4
DOI
EstadoPublicada - 1998
Publicado de forma externa

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