English

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.

Keywords

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}
}

Comments

4 figures

R2 v1 2026-06-22T06:00:54.499Z