تقرير
Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited
| العنوان: | Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited |
|---|---|
| المؤلفون: | Dabo, I., Cococcioni, M., Marzari, N. |
| سنة النشر: | 2009 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Condensed Matter - Other Condensed Matter |
| الوصف: | In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans trend and strongly affects the accuracy of electronic-structure predictions. Here, we study the non-Koopmans behavior of local and semilocal density-functional theory (DFT) total energy methods as a means to quantify and to correct self-interaction errors. We introduce a non-Koopmans self-interaction correction that generalizes the Perdew-Zunger scheme, and demonstrate its considerably improved performance in correcting the deficiencies of DFT approximations for self-interaction problems of fundamental and practical relevance. Comment: 4 pages, 3 figures, 1 table |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/0901.2637 |
| رقم الأكسشن: | edsarx.0901.2637 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |