Strong correlation in Kohn-Sham density functional theory
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 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.
Keywords
Cite
@article{arxiv.1207.2775,
title = {Strong correlation in Kohn-Sham density functional theory},
author = {Francesc Malet and Paola Gori-Giorgi},
journal= {arXiv preprint arXiv:1207.2775},
year = {2012}
}
Comments
5 pages, 4 figures; new version largely rewritten to clarify many points, and with one new figure showing the exchange-correlation potentials. Final version accepted in Phys. Rev. Lett