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Abstract: We discuss various ways to handle self-interaction corrections SIC toDensity Functional Theory DFT calculations. To that end, we use a simplemodel of few particles in a finite number of states together with a simplezero-range interaction for which full Hartree-Fock can easily be computed as abenchmark. The model allows to shed some light on the balance betweenorthonormality of the involved states and energy variance.



Author: P. M. Dinh, J. Messud, P.-G. Reinhard, E. Suraud

Source: https://arxiv.org/



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