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.
|Número de páginas
|International Journal of Quantum Chemistry
|Publicada - 1998
|Publicado de forma externa