most citedOn a Solution of the Self-Interaction Problem in Kohn-Sham Density Functional Theory

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cond-mat.mtrl-sci2013★ 10 cited

On a Solution of the Self-Interaction Problem in Kohn-Sham Density Functional Theory

M. Däne, A. Gonis, D. M. Nicholson +1

We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we…