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

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1025-1035
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume63
Issue number6
StatePublished - 1997

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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