Exact exchange-only density functional theory by means of local scaling transformations

Abstract:

The density-constrained variation of the kinetic energy of a non-interacting system carried out within the framework of local-scaling transformations is employed in the present work for the purpose of determining exchange-only Kohri Sham orbitals for the beryllium atom as well as the Kohn-Sham exchange-only correlation potential. The starting basis functions are those of Clementi-Roetti and Raffenetti-types. We have also performed an optimization via a densitydriven method. The resulting exchange-only potentials for the examples studied are almost indistinguishable from the Talman-Shadwick potential for the beryllium atom. © 1995 Elsevier Science B.V. All rights reserved.

Año de publicación:

1995

Keywords:

Fuente:

scopus