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Strong correlation in Kohn-Sham density functional theory

We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, t...

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Bibliographic Details
Published in:arXiv.org 2012-11
Main Authors: Malet, Francesc, Gori-Giorgi, Paola
Format: Article
Language:English
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Online Access:Get full text
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Summary:We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-electron interaction into an effective local one-body potential. We test our approach on quasi-one-dimensional systems, showing that it captures essential features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.
ISSN:2331-8422
DOI:10.48550/arxiv.1207.2775