Hartree-Fock densities in Thomas-Fermi-Dirac formulas including the inhomogeneity term
- 1 September 1976
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 14 (3) , 919-921
- https://doi.org/10.1103/physreva.14.919
Abstract
Hartree-Fock-Roothaan-Clementi (HFRC) densities are used to calculate the total kinetic energies and the total binding energies of neutral atoms according to the Thomas-Fermi-Dirac formulas with inhomogeneity corrections. The strength of the Weizsäcker inhomogeneity correction is multiplied by the Kompaneets and Pavlovskii, and Kirzhnits factor of 1/9. Of the atoms considered ( to ; ) almost all the total kinetic energies agree with the HFRC expectation values to better than 1%, and the largest disagreement is 1.7%. Except for He, Li, Be, and B, the total binding energies agree with the HFRC expectation values to better than 0.7%. Higher-order corrections of the Thomas-Fermi-Dirac-Weizsäcker formulas are therefore very small.
Keywords
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