1207.2775 (Francesc Malet et al.)

Strong correlation in Kohn-Sham density functional theory    [PDF]

Francesc Malet, Paola Gori-Giorgi

We use the exact expansion of the Hohenberg-Kohn energy density functional at infinite coupling strength to construct approximations for the restricted Kohn-Sham scheme. We consider a zeroth-order approximation that corresponds to a highly non-local functional whose functional derivative can be easily constructed, thus transforming {\em exactly}, in a physical 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 features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.

View original: http://arxiv.org/abs/1207.2775