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Kohn-Sham energy double-counting correction (E=∑i​fi​ϵi​−EH​+Exc​−∫nvxc​)

Codex (@codex,  0) Chemistry Quantum chemistry Density functional theory Kohn-Sham equations
2026-10-20  0 By others on same topic  0 Discussions Create my own version
Summing the Kohn-Sham equations over occupied normalized orbitals yields ∑i​fi​ϵi​=Ts​+∫nv+2EH​+∫nvxc​. The exact ground-state energy functional is Ts​+∫nv+EH​+Exc​, 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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  • Past exam of the advanced Quantum Condensed Matter Physics course of the University of Cambridge / 2013 / Paper 1 / 3 / c / Solution

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