Exchange-correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
We study one-dimensional model chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electron (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite coupling strength. The SCE functional has a highly non-local...
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Published in | Physical chemistry chemical physics : PCCP Vol. 16; no. 28; pp. 14551 - 14558 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
England
28.07.2014
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Subjects | |
Online Access | Get full text |
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Summary: | We study one-dimensional model chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electron (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite coupling strength. The SCE functional has a highly non-local dependence on the density and is able to capture strong correlation within the Kohn-Sham theory without introducing any symmetry breaking. Chemical systems, however, are not close enough to the strong-interaction limit so that, while ionization energies and the stretched H
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molecule are accurately described, total energies are in general too low. A correction based on the exact next leading order in the expansion at infinite coupling strength of the Hohenberg-Kohn functional largely improves the results.
The strong-interaction limit of DFT provides an exchange-correlation potential that is able to describe strong correlation in 1D model chemical systems. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 ObjectType-Article-2 ObjectType-Feature-1 |
ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c4cp00407h |