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In effective single-electron theories, self-interaction manifests itselfthrough the unphysical dependence of the energy of an electronic state as afunction of its occupation, which results in important deviations from theideal Koopmans trend and strongly affects the accuracy of electronic-structurepredictions. Here, we study the non-Koopmans behavior of local and semilocaldensity-functional theory (DFT) total energy methods as a means to quantify andto correct self-interaction errors. We introduce a non-Koopmansself-interaction correction that generalizes the Perdew-Zunger scheme, anddemonstrate its considerably improved performance in correcting thedeficiencies of DFT approximations for self-interaction problems of fundamentaland practical relevance.

Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited