ASFMS: A Program Package for ab initio Calculation of Absorption Spectra by Full Multiple Scattering Научная публикация
Журнал |
Computational Materials Science
ISSN: 0927-0256 |
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Вых. Данные | Год: 2006, Том: 36, Номер: 1-2, Страницы: 184-188 Страниц : 5 DOI: 10.1016/j.commatsci.2005.03.023 | ||
Ключевые слова | EXAFS, Multiple scattering, SCF, XANES, XAS | ||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Netherlands Organisation for Scientific Research | 047.015.004 |
Реферат:
The program package ASFMS for ab initio self-consistent field (SCF) all-electron full multiple scattering (MS) computations of electron structure and absorption spectra of large systems was developed. ASFMS can compute the X-ray absorption fine structure (XAFS) and near-edge structure (XANES) spectra.
Unlike other programs ASFMS can be applied to calculations of pre-edge structure and transition intensity in ultraviolet region. Another advantage of ASFMS consists in using additional cluster boundary conditions for modeling of ionic and covalent solids. Effective algorithms are implemented to reduce the time of the computation and storage.
Библиографическая ссылка:
Ruzankin S.P.
ASFMS: A Program Package for ab initio Calculation of Absorption Spectra by Full Multiple Scattering
Computational Materials Science. 2006. V.36. N1-2. P.184-188. DOI: 10.1016/j.commatsci.2005.03.023 WOS Scopus РИНЦ
ASFMS: A Program Package for ab initio Calculation of Absorption Spectra by Full Multiple Scattering
Computational Materials Science. 2006. V.36. N1-2. P.184-188. DOI: 10.1016/j.commatsci.2005.03.023 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 16 июл. 2004 г. |
Принята к публикации: | 1 мар. 2005 г. |
Опубликована online: | 28 июл. 2005 г. |
Опубликована в печати: | 1 мая 2006 г. |
Идентификаторы БД:
Web of science | WOS:000236652600036 |
Scopus | 2-s2.0-33645038816 |
РИНЦ | 13507696 |
Chemical Abstracts | 2006:271540 |
Chemical Abstracts (print) | 145:197719 |
OpenAlex | W2171748788 |