Strutinsky's Shell-Correction Method in the Extended Kohn-Sham Scheme for the Investigation of Binding Energies of Atoms and Cations in the Ground State

摘要

We performed self-consistent calculations of the oscillating part of the ground-state energy of atoms and cations from Be through Ca,using Strutinsky's shell-correction method in the framework of the extended Kohn-Sham scheme.New "transition state" numbers in the Taylor series expansion of the ground-state energy are introduced,allowing the elimination of the second-order shell-correction term.We show that the application of this procedure yields practically identical results whether it is performed self-consistently or not,and even the first-order term of the shell-correction series gives a good approximation.Oscillations in the shell-correction energy of cations appear amplified with respect to those of the corresponding isoelectronic neutral atoms.