Paired Orbitals for Different Spins Equations Научная публикация
| Журнал |
Journal of Computational Chemistry
ISSN: 0192-8651 , E-ISSN: 1096-987X |
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| Вых. Данные | Год: 2010, Том: 31, Номер: 1, Страницы: 84-89 Страниц : 6 DOI: 10.1002/jcc.21294 | ||||
| Ключевые слова | Adams-gilbert localizing operator, Broken-symmetry, Paired orbitais for different spins, Spin-polarized methods | ||||
| Авторы |
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| Организации |
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Реферат:
Eigenvalue-type equations for Löwdin-Amos-Hall spin-paired (corresponding) orbitals are developed to provide an alternative to the standard spin-polarized Hartree-Fock or Kohn-Sham equations. Obtained equations are non-canonical unrestricted Hartree-Fock-type equations in which non-canonical orbitals are fixed to be biorthogonal spin-paired orbitals. To derive paired orbitals for different spins (PODS) equations there has been applied Adams-Gilbert “localizing” operator approach. PODS equations are especially useful for treatment of the broken-symmetry solutions for antiferromagnetic materials.
Библиографическая ссылка:
Zilberberg I.
, Ruzankin S.
Paired Orbitals for Different Spins Equations
Journal of Computational Chemistry. 2010.
V.31. N1. P.84-89. DOI: 10.1002/jcc.21294
WOS
Scopus
РИНЦ
CAPlusCA
PMID
OpenAlex
Paired Orbitals for Different Spins Equations
Journal of Computational Chemistry. 2010.
V.31. N1. P.84-89. DOI: 10.1002/jcc.21294
WOS
Scopus
РИНЦ
CAPlusCA
PMID
OpenAlex
Файлы:
Полный текст от издателя
Даты:
| Поступила в редакцию: | 4 июн. 2008 г. |
| Принята к публикации: | 9 мар. 2009 г. |
| Опубликована online: | 30 апр. 2009 г. |
| Опубликована в печати: | 15 янв. 2010 г. |
Идентификаторы БД:
| Web of science: | WOS:000273186800007 |
| Scopus: | 2-s2.0-72449145433 |
| РИНЦ: | 15331544 |
| Chemical Abstracts: | 2009:1495895 |
| Chemical Abstracts (print): | 152:154300 |
| PMID (PubMed): | 19408282 |
| OpenAlex: | W2165931309 |