Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
The effects of electronic correlation on local properties of electronic structure of titanium oxide crystals were discussed. Calculations of the electronic structure of titanium oxides, both in the periodic and cluster models were performed using RHF, UHF, and DFT methods. To minimize the dependence of results on the basis set choice, Wannier type atomic functions which were orthogonal and localized on the atomic sites were generated. The numerical results for local properties of the electronic structure of crystals depends on the choice of basis for calculation, choice of hamiltonian, choice of population scheme.
Язык оригинала | английский |
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Страницы (с-по) | 472-480 |
Число страниц | 9 |
Журнал | International Journal of Quantum Chemistry |
Том | 88 |
Номер выпуска | 4 |
DOI | |
Состояние | Опубликовано - 15 июн 2002 |
ID: 84355665