Time Saving Techniques for Electronic Structure Calculations of Infinite and Semi-Infinite Crystals, Interfaces, and Slabs of Arbitrary Thickness Научная публикация
Журнал |
Computational Materials Science
ISSN: 0927-0256 |
||
---|---|---|---|
Вых. Данные | Год: 2006, Том: 36, Номер: 1-2, Страницы: 106-111 Страниц : 6 DOI: 10.1016/j.commatsci.2005.01.016 | ||
Ключевые слова | Equations for wave functions, Hard confined basis functions, Integration over wave vectors and energy | ||
Авторы |
|
||
Организации |
|
Информация о финансировании (2)
1 | Российский фонд фундаментальных исследований | 02-03-32541 |
2 | Совет по грантам Президента Российской Федерации | НШ-1140.2003.3 |
Реферат:
Hard confined functions (HCF) are proposed as a basis set for electronic structure calculations. The basis functions have enough number of continuous derivatives to perform space integrations numerically with desired accuracy. Replacing unconfined basis functions in ADF-BAND package by HCF with cut-off radiuses of the order of the nearest neighbor distance leads to the reduction of the time of computations without losing the accuracy. For the crystals with surfaces, special techniques based on representation of the wave function as a linear combination of a finite number of HCF and Bloch waves, were elaborated. Exact finite sets of equations for coefficients of HCF and Bloch waves have been developed. The order of the sets depends only on the thickness of a perturbed region, but not on the size of the whole system. For integration of the density of states over perpendicular to the surface wave vector component and energy, the residue theorem and a shift of the energy path into the complex plane are used.
Библиографическая ссылка:
Tapilin V.M.
Time Saving Techniques for Electronic Structure Calculations of Infinite and Semi-Infinite Crystals, Interfaces, and Slabs of Arbitrary Thickness
Computational Materials Science. 2006. V.36. N1-2. P.106-111. DOI: 10.1016/j.commatsci.2005.01.016 WOS Scopus РИНЦ
Time Saving Techniques for Electronic Structure Calculations of Infinite and Semi-Infinite Crystals, Interfaces, and Slabs of Arbitrary Thickness
Computational Materials Science. 2006. V.36. N1-2. P.106-111. DOI: 10.1016/j.commatsci.2005.01.016 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 16 июл. 2004 г. |
Принята к публикации: | 11 янв. 2005 г. |
Опубликована online: | 21 июл. 2005 г. |
Опубликована в печати: | 1 мая 2006 г. |
Идентификаторы БД:
Web of science | WOS:000236652600020 |
Scopus | 2-s2.0-33645020374 |
РИНЦ | 13509511 |
Chemical Abstracts | 2006:271522 |
Chemical Abstracts (print) | 145:15170 |
OpenAlex | W2071599293 |
Цитирование в БД:
Пока нет цитирований