We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is easy-to-implement and its minimization does not require additional computational effort with respect to ordinary DFT functionals. In particular it does not present multi-minima, as the conventional SIC functionals. We successfully validate the method studying the hole self-trapping in quartz associated to the Al substitutional impurity. We show that our approach corrects for the well known failures of standard DFT functionals in this system.
@article{arxiv.cond-mat/0407750,
title = {Density functional theory description of hole-trapping in SiO$_2$: a successful self-interaction-corrected approach},
author = {Mayeul d'Avezac and Matteo Calandra and Francesco Mauri},
journal= {arXiv preprint arXiv:cond-mat/0407750},
year = {2009}
}