%0 Generic %1 d'AvezacCalandraMauri2004 %A d'Avezac, Mayeul %A Calandra, Matteo %A Mauri, Francesco %D 2004 %K DFT SIC %T Density functional theory description of hole-trapping in SiO2: a successful self-interaction-corrected approach %U http://arxiv.org/abs/cond-mat/0407750 %X 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.

@misc{d'AvezacCalandraMauri2004, abstract = {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.}, added-at = {2009-05-29T12:22:35.000+0200}, author = {d'Avezac, Mayeul and Calandra, Matteo and Mauri, Francesco}, biburl = {https://www.bibsonomy.org/bibtex/2d0a79f86dbf03d4eb3f2574771d79446/ondrej.marsalek}, description = {[cond-mat/0407750] Density functional theory description of hole-trapping in SiO2: a successful self-interaction-corrected approach}, interhash = {cbcf8ce6deb188a649a31ac750ef052f}, intrahash = {d0a79f86dbf03d4eb3f2574771d79446}, keywords = {DFT SIC}, note = {cite arxiv:cond-mat/0407750 Comment: 4 pages}, timestamp = {2009-05-29T12:23:12.000+0200}, title = {Density functional theory description of hole-trapping in SiO2: a successful self-interaction-corrected approach}, url = {http://arxiv.org/abs/cond-mat/0407750}, year = 2004 }