The role of electron localization in density functionals
Mesoscale and Nanoscale Physics
2021-01-15 v1 Chemical Physics
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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Cite
@article{arxiv.1409.5666,
title = {The role of electron localization in density functionals},
author = {M. J. P. Hodgson and J. D. Ramsden and T. R. Durrant and R. W. Godby},
journal= {arXiv preprint arXiv:1409.5666},
year = {2021}
}
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4 figures