Inner-shell excitation of open-shell atoms: A spin-dependent localized Hartree-Fock density-functional calculation

Abstract

The spin-dependent localized Hartree-Fock (SLHF) density-functional approach is extended to the treatment of the inner-shell excited-state calculation of open-shell atomic systems. In this approach, the electron spin-orbitals in an electronic configuration are obtained by solving Kohn-Sham (KS) equation with SLHF exchange potential and the Slater's diagonal sum rule is used to evaluate the multiplet energy of an inner-shell excited state from the single-Slater-determinant energies of the electronic configurations involved. This approach together with the correlation potentials and energy functionals proposed by Perdew and Wang's (PW) or Lee, Yang, and Parr's (LYP) have been used to calculate the total and excitation energies of inner-shell excited states of open-shell atomic systems: Li, B, Ne^+, Ne^{2+}, Ne^{3+}, and Na. The results with the PW and LYP energy functionals are in overall good agreement with each other and also with available experimental and other ab initio theoretical data. Some new results for highly excited inner-shell states are presented.