Density functional calculations on neon satellites

Abstract

A simple density-functional formalism, within the single-determinantal approach, has been employed to calculate the non-relativistic energies and densities for various satellites in the neon atom. 2s-ns and 2p-np (n=3-6) satellites accompanying 1s ionization and several Ne⁺ excited states, originating from the simultaneous excitation of 2s and 2p valence electrons, are calculated. A Kohn-Sham-type differential equation is solved numerically by employing the work-function-based potential of Harbola and Sahni for exchange and the Lee-Yang-Parr closed-shell functional for correlation. Results are compared with experimental and theoretical data. The overall agreement with experiment is satisfactory, with deviations in the range of 0.3-3.9%. Two new states 1s²2p⁶ns (²S) (n=5,6) are reported.