Spurious Interactions, and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States

N. I. Gidopoulos, P. G. Papaconstantinou, E. K. U. Gross
2002 Physical Review Letters  
We observe that the direct Coulomb (Hartree) term appearing in the ensemble-density-functional theory for excited states contains an unphysical ("ghost") interaction which has to be corrected by the ensemble exchange and correlation functional. We propose a simple additive correction to the conventional ensemble exchange energy in the form of an orbital functional. By treating this corrected exchange energy functional self-consistently within the optimized effective potential method one finds a
more » ... significant improvement of atomic excitation energies.
doi:10.1103/physrevlett.88.033003 pmid:11801057 fatcat:76j5irjptfbixgzh3ntioztolm