Explicit expressions for T<inf>s</inf>[ρ] and E<inf>x</inf>[ρ] by means of padé approximants to local-scaling transformations

Abstract:

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. © 1997 John Wiley & Sons, Inc.

Año de publicación:

1997

Keywords:

• Padé
• density functional theory
• Local-scaling transformation version of density functional theory
• Approximants to local-scaling transformations
• Exact exchange only functional
• Noninteracting kinetic energy functional

Fuente:

scopus