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 ħ‐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.