Spin-dependent localized Hartree-Fock density-functional approach for the accurate treatment of inner-shell excitation of closed-shell atoms

摘要

A spin-dependent localized Hartree-Fock density-functional approach is presented for the efficient and accurate treatment of inner-shell excited states of atomic systems. The approach is applied to the calculation of the total and excitation energies of inner-shell excited states of several closed-shell atomic systems: Be, B+, Ne, and Mg. The predicted results are in overall good agreement with available experimental and other ab initio theoretical data. In addition, results for highly excited inner-shell states are presented.