Self-interaction correction in a simple model |
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Authors: | PM Dinh J Messud E Suraud |
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Institution: | a Laboratoire de Physique Théorique, Université Paul Sabatier, CNRS, 118 route de Narbonne, F-31062 Toulouse Cédex, France b Institut für Theoretische Physik, Universität Erlangen, Staudtstrasse 7, D-91058 Erlangen, Germany |
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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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Keywords: | 71 15 Mb 31 15 -E 73 22 -f |
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