Explicit expressions for Ts[ρ] and Ex[ρ] by means of padé approximants to local-scaling transformations

R. López-Boada, R. Pino, E. V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

13 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)1025-1035
Número de páginas11
PublicaciónInternational Journal of Quantum Chemistry
Volumen63
N.º6
EstadoPublicada - 1997
Publicado de forma externa

Huella

Profundice en los temas de investigación de 'Explicit expressions for Ts[ρ] and Ex[ρ] by means of padé approximants to local-scaling transformations'. En conjunto forman una huella única.

Citar esto