ATOMIC INNER-SHELL TRANSITIONS - A DENSITY-FUNCTIONAL APPROACH

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 recentl y in our laboratory. By employing the work-function-based exchange pot ential of Harbola and Sahni, and the parametrized correlation potentia l of Lee, Yang and Parr, a nonrelativistic Kohn-Sham-type equation is solved numerically. Comparison with available literature data (both ex perimental and theoretical) indicates very good agreement in view of t he well-known problems of density-functional theory in dealing with ex cited states. (C) 1997 Elsevier Science B.V.