Hartree-Fock densities in Thomas-Fermi-Dirac formulas including the inhomogeneity term

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 ($Z=2\mathrm{}$ to $Z=36\mathrm{}$; $Z=54\mathrm{}$) 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.