Atomic inner-shell transitions: a density functional approach

Abstract

Electronic energies and densities corresponding to various inner-shell transitions have been calculated for both closed-shell (Be and Ne in the 1s ionization limit) and open-shell (Li, B and O) systems using a simple density-functional approach to excited states developed recently in our laboratory. By employing the work-function-based exchange potential of Harbola and Sahni, and the parametrized correlation potential of Lee, Yang and Parr, a nonrelativistic Kohn-Sham-type equation is solved numerically. Comparison with available literature data (both experimental and theoretical) indicates very good agreement in view of the well-known problems of density-functional theory in dealing with excited states.