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Strong correlation in Kohn-Sham density functional theory



Strong correlation in Kohn-Sham density functional theory



Physical Review Letters 109(24): 246402



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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Accession: 055943933

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PMID: 23368350

DOI: 10.1103/physrevlett.109.246402


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