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

摘要

We present a spin-dependent localized Hartree-Fock (SLHF) density-functionalapproach for the treatment of the inner-shell excited-state calculation ofatomic systems. In this approach, the electron spin-orbitals in an electronicconfiguration are obtained first by solving Kohn-Sham (KS) equation with SLHFexchange potential. Then a single-Slater-determinant energy of the electronicconfiguration is calculated by using these electron spin-orbitals. Finally, amultiplet energy of an inner-shell excited state is evaluated from thesingle-Slater-determinant energies of the electronic configurations involved interms of Slater's diagonal sum rule. This procedure has been used to calculatethe total and excitation energies of inner-shell excited states of close-shellatomic systems: Be, B^+, Ne, and Mg. The correlation effect is taken intoaccount by incorporating the correlation potentials and energy functionals ofPerdew and Wang's (PW) or Lee, Yang, and Parr's (LYP) into calculation. Thecalculated results with the PW and LYP energy functionals are in overall goodagreement with each other and also with available experimental and other abinitio theoretical data. In addition, we present some new results for highlyexcited inner-shell states.