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 nonlocal density functional whose functional derivative can be easily constructed, th...
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| Published in | Physical review letters Vol. 109; no. 24; p. 246402 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
14.12.2012
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| Online Access | Get more information |
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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 nonlocal 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. |
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| ISSN: | 1079-7114 |
| DOI: | 10.1103/PhysRevLett.109.246402 |