Atomic kinetic- and exchange-energy functionals by means of local-scaling transformations

R. López-Boada, V. Karasiev, E. V. Ludeña, R. Colle

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Resumen

Using several types of simple generating orbitals, explicit expressions for the kinetic-energy functional Ts[ρ] and the exchange functional Ex[ρ] were generated in the context of the local-scaling transformation version of density functional theory. The variational parameters in these orbitals were optimized by a minimization of either the kinetic-energy functional (Kohn-Sham procedure) or the total-energy functional (Hartree-Fock procedure) corresponding to a single Slater determinant. The results obtained for several atoms show that the present kinetic-energy functionals yield values whose percent error is at least an order of magnitude smaller than that of the best available functionals.

Idioma originalInglés
Páginas (desde-hasta)503-512
Número de páginas10
PublicaciónInternational Journal of Quantum Chemistry
Volumen69
N.º4
DOI
EstadoPublicada - 1998
Publicado de forma externa

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