Correlation Energy Correction as a Density Functional. A Model of the Pair Distribution Function and Its Application to the First- and Second-Row Atoms and Hydrides Научная публикация
Журнал |
Chemical Physics
ISSN: 0301-0104 |
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Вых. Данные | Год: 1987, Том: 116, Номер: 1, Страницы: 21-32 Страниц : 12 DOI: 10.1016/0301-0104(87)80064-2 | ||
Авторы |
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Организации |
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Реферат:
A scheme for correlation energy corrections Ec based on asymptotic properties of the effective pair distribution function g(r1; r2) and correlation energy densities ϵc{ϱ(r1)} has been considered. To obtain ϵc{ϱ(r1)} model functions g(r1; r2) are used in the local spin density approximation (LSDA). This model yields the correct high-density limit for the homogeneous electron gas ϵc{ϱ} and reproduces empirical Ec values with an average error amounting to 2.2% for the first- and second-row closed-shell atoms, 5.6% for the first-row hydrides XH and 3.4% for the second-row hydrides XH.
Библиографическая ссылка:
Gritsenko O.V.
, Zhidomirov G.M.
Correlation Energy Correction as a Density Functional. A Model of the Pair Distribution Function and Its Application to the First- and Second-Row Atoms and Hydrides
Chemical Physics. 1987. V.116. N1. P.21-32. DOI: 10.1016/0301-0104(87)80064-2 WOS Scopus РИНЦ
Correlation Energy Correction as a Density Functional. A Model of the Pair Distribution Function and Its Application to the First- and Second-Row Atoms and Hydrides
Chemical Physics. 1987. V.116. N1. P.21-32. DOI: 10.1016/0301-0104(87)80064-2 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 28 окт. 1986 г. |
Принята к публикации: | 6 апр. 1987 г. |
Опубликована в печати: | 15 авг. 1987 г. |
Опубликована online: | 16 нояб. 2001 г. |
Идентификаторы БД:
Web of science | WOS:A1987J771200003 |
Scopus | 2-s2.0-0002692647 |
РИНЦ | 30814928 |
Chemical Abstracts | 1988:11405 |
Chemical Abstracts (print) | 108:11405 |
OpenAlex | W2003435896 |