A semiclassical density functional evaluation of the smoothly varying part of the Hartree–Fock binding energy in atoms

A semiclassical density functional approach is used to evaluate the smooth part of the variation of the Hartree–Fock (HF ) binding energy in atoms, from helium through xenon. The energy density functional is chosen with an improved form for the kinetic energy functional (KEF ). The variation of the HF binding energy is split into smooth and oscillating (shell-structure) parts, in accordance with Strutinskyøs self-consistent averaging procedure, which is equivalent to a semiclassical ?-expansion of the KEF . This enables a well-grounded evaluation of the oscillating part of the HF binding energy, which displays a quasi-periodic behavior expressing clearly the shell structure of atoms. © 1994 John Wiley & Sons, Inc.