A SEMICLASSICAL DENSITY-FUNCTIONAL EVALUATION OF THE SMOOTHLY VARYINGPART OF THE HARTREE-FOCK BINDING-ENERGY IN ATOMS

A semiclassical density functional approach is used to evaluate the sm ooth part of the variation of the Hartree-Fock (HF) binding energy in atoms, from helium through xenon. The energy density functional is cho sen with an improved form for the kinetic energy functional (KEF). The variation of the HF binding energy is split into smooth and oscillati ng (shell-structure) parts, in accordance with Strutinsky's self-consi stent averaging procedure, which is equivalent to a semiclassical A-ex pansion of the KEF. This enables a well-grounded evaluation of the osc illating part of the HF binding energy, which displays a quasi-periodi c behavior expressing clearly the shell structure of atoms. (C) 1994 J ohn Wiley & Sons, Inc.