Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
The basic properties of the one-electron density matrix of a crystal are considered. It is shown that when the Brillouin zone special-point technique, developed earlier for calculating the electron density and local exchange potentials, is directly applied to the case of a nonlocal exchange potential, the calculated density matrix is not idempotent and physically meaningless divergences appear. To surmount these difficulties, a scheme is developed for interpolating the density matrix over the Brillouin zone in reciprocal space. A modification of the Hartree-Fock method for an infinite crystal is proposed in which the equations of the cyclic-cluster model are satisfied automatically. The electronic structures of perfect crystals of BNhex, silicon, and futile are calculated using the Hartree-Fock method and the density-functional theory.
| Язык оригинала | английский |
|---|---|
| Страницы (с-по) | 1656-1670 |
| Число страниц | 15 |
| Журнал | Physics of the Solid State |
| Том | 44 |
| Номер выпуска | 9 |
| DOI | |
| Состояние | Опубликовано - 1 сен 2002 |
ID: 49760083