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arXiv · 0804.0684

Self-interaction correction in a simple model

P. M. Dinh·J. Messud·P. -G. Reinhard·E. Suraud
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Abstract

We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range interaction for which full Hartree-Fock can easily be computed as a benchmark. The model allows to shed some light on the balance between orthonormality of the involved states and energy variance.

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P. M. Dinh, J. Messud, P. -G. Reinhard, E. Suraud. 2008-06-27. Self-interaction correction in a simple model. https://doi.org/10.1016/j.physleta.2008.06.069

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