Abstract
Generalized Kohn–Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn–Sham equations are similar to the conventional Kohn–Sham equations. The difference is that the subspace density is used instead of the density and the Kohn–Sham potential is different for different subspaces. The exchange–correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger–Li–Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.
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