Kohn-Sham energy double-counting correction

ID: kohn-sham-energy-double-counting-correction

Summing the Kohn-Sham equations over occupied normalized orbitals yields . The exact ground-state energy functional is , so subtraction proves the correction in the title. Nuclear or lattice source self-energies must be added consistently. This accounting does not turn all auxiliary orbital eigenvalues into physical excitation energies.

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