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

Abstract:

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. © 1998 John Wiley & Sons, Inc.

Año de publicación:

1998

Keywords:

• Kinetic-energy functionals
• Exchange-energy functionals
• Local-scaling transformations
• density functional theory

Fuente:

scopus