A new model for the exchange potential in the framework of DFT is proposed. The potential is defined as 2αx∈xappr, 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.
|Número de páginas
|International Journal of Quantum Chemistry
|Publicada - 1998
|Publicado de forma externa