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Physical Review B
Article
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Physical Review B
Article . 2014 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2014
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Role of electron localization in density functionals

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

Role of electron localization in density functionals

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.

4 figures

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Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Chemical Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), FOS: Physical sciences

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    popularity
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    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
16
Average
Average
Top 10%
Green
bronze