Based on Padé approximants to local-scaling transformations, we advance explicit expressions for the noninteracting kinetic energy functional Ts[ρ] and the exchange energy functional Ex[ρ] appearing in the exact exchange-only density functional theory. These expressions are given as explicit analytical forms depending on the one-particle density ρ and its derivatives. Numerical calculations on first-row atoms show that the present explicit functionals give values for the noninteracting kinetic energy and for the exchange energy, of the same accuracy as those involving exact local-scaling transformations. Moreover, these values compare extremely well with those obtained by direct solution of the exchange-only Kohn-Sham equations.
|Número de páginas
|International Journal of Quantum Chemistry
|Publicada - 1997
|Publicado de forma externa