Polynomial and Padé Representations for the Kinetic Component Tc[ρ] of the Correlation Energy Density Functional
✍ Scribed by Shubin Liu; Valentin Karasiev; Roberto López-Boada; Frank De Proft
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 175 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Polynomial and Pade representations of the kinetic energy component ẃ x w x T of the correlation energy density functional E are presented in this article. Two c c w x approximate local formulas similar to the Wigner form for E are investigated for c w x T . Applications of these formulas along with their two polynomial counterparts are c carried out for atoms, ions, and a few simple molecules. Numerical predictions of T c values are made for these species. Both Hartree᎐Fock and self-consistent-field densities w x are used in their evaluations. Recommended at this time is the two-parameter Pade 0, 1 ẃ x Ž y1r3 . Ž . formula T s Ha r 1 q b
dr, with a s 0.1658 and b s 6.102 atomic units .