Journal
PHYSICAL REVIEW LETTERS
Volume 109, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.246402
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Funding
- Netherlands Organization for Scientific Research (NWO)
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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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