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Spurious Interactions, and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States
2002
Physical Review Letters
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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
doi:10.1103/physrevlett.88.033003
pmid:11801057
fatcat:76j5irjptfbixgzh3ntioztolm