Role of electron localization in density functionals

M. J P Hodgson, J. D. Ramsden, T. R. Durrant, R. W. Godby

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We introduce a functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a measure of the actual localization. We find accurate self-consistent charge densities, even for systems where the exact exchange-correlation potential exhibits nonlocal dependence on the density, such as potential steps. We compare our results to the exact KS potential for each system. The self-interaction correction is accurately described, avoiding the need for orbital-dependent potentials.

Original languageEnglish
Article number241107R
JournalPhysical Review B
Issue number24
Publication statusPublished - 9 Dec 2014

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