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 language | English (US) |
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Pages (from-to) | 1025-1035 |
Number of pages | 11 |
Journal | International Journal of Quantum Chemistry |
Volume | 63 |
Issue number | 6 |
State | Published - 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