SCF calculations with density-dependent local-exchange potential

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

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13 Citas (Scopus)

Resumen

A new model for the exchange potential in the framework of DFT is proposed. The potential is defined as 2αxxappr, where ∈xappr is the exchange-energy density and αx is not a constant but a functional αx[ρ] to be determined iteratively. The exact Fock expression and the LDA, GEA, and Becke88 approximations were used as ∈xappr. We provide results for atoms showing that this model potential yields total and exchange energies and other atomic properties that are in good agreement with Hartree-Fock values. In addition, total energies obtained by adding to the αx[ρ] approach correlation energy corrections computed via the WL and LYP functionals are in close accord with experimental values.

Idioma originalInglés
Páginas (desde-hasta)591-600
Número de páginas10
PublicaciónInternational Journal of Quantum Chemistry
Volumen70
N.º4-5
DOI
EstadoPublicada - 1998
Publicado de forma externa

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