Quantum- and Correlation-Corrected Thomas-Fermi-Dirac Equation

Abstract

Use is made of a previously obtained "quantum correction" to the statistical model of the atom, and of a very simple approximation to the correlation energy, in deriving a quantum- and correlation-corrected Thomas-Fermi-Dirac (TFD) equation. One expects the radial density distribution and potential calculated from this equation to be improved over those on the TFD model, both near the nucleus and near the outer boundary of the atom or ion. Minimum-energy (zero boundary pressure) solutions for rare-gas atoms are found to possess values of cell radius in good agreement with those calculated from experimental values of the lattice parameter.