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arXiv · 1409.5666

The role of electron localization in density functionals

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

We introduce a new 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 non-local 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.

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M. J. P. Hodgson, J. D. Ramsden, T. R. Durrant, R. W. Godby. 2014-09-19. The role of electron localization in density functionals. https://doi.org/10.1103/physrevb.90.241107

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