Strong Correlation in Kohn-Sham Density Functional Theory

F. Malet, P. Gori Giorgi

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Abstract

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. © 2012 American Physical Society.
Original languageEnglish
Article number246402
Pages (from-to)246402-1--5
Number of pages5
JournalPhysical Review Letters
Volume109
DOIs
Publication statusPublished - 2012

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