Fast method for quantum chemical calculations of large molecules with the approximation of the DFT Hamiltonian Научная публикация
| Журнал |
Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285 |
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| Вых. Данные | Год: 2014, Том: 63, Номер: 2, Страницы: 346-349 Страниц : 4 DOI: 10.1007/s11172-014-0435-8 | ||
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Реферат:
The fundamentally new method NESE is proposed for quantum chemical calculations of large molecules, which employs the approximation of the Hamiltonian of the commonly used DFT method and is as fast as the AM1 and PM3 semi-empirical methods or the DFTB method. The parameters for the new method were chosen by the least-squares method based on the comparison of its matrix elements with the reference DFT/PBE Hamiltonian. The initial non-iterative version NESE-0 was computer-implemented and approved on many thousands of various molecules containing H, C, N, and O atoms. The NESE-0 method moderately outperforms the DFTB approach and is an order of magnitude better than the AM1, PM3, and PM6 levels in reproducing the one-electron energies calculated in terms of the DFT/PBE.
Библиографическая ссылка:
Anikin N.A.
, Bugaenko V.L.
, Kuz’minskii M.B.
, Mendkovich A.S.
Fast method for quantum chemical calculations of large molecules with the approximation of the DFT Hamiltonian
Russian Chemical Bulletin. 2014. V.63. N2. P.346-349. DOI: 10.1007/s11172-014-0435-8 WOS Scopus OpenAlex
Fast method for quantum chemical calculations of large molecules with the approximation of the DFT Hamiltonian
Russian Chemical Bulletin. 2014. V.63. N2. P.346-349. DOI: 10.1007/s11172-014-0435-8 WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:000343607900003 |
| Scopus: | 2-s2.0-84910145550 |
| OpenAlex: | W2059123737 |