Quantum-Chemical Calculation of Matrix Elements in a Basis of Functions with Polynomial Tails Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2003, Volume: 44, Number: 4, Pages: 531-537 Pages count : 7 DOI: 10.1023/B:JORY.0000017927.01894.0f | ||
Tags | Confined functions, Copper crystal, Numerical integration | ||
Authors |
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Affiliations |
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Funding (3)
1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 1882 |
2 | Russian Foundation for Basic Research | 00-15-97441 |
3 | Russian Foundation for Basic Research | 02-03-32541 |
Abstract:
A numerical integration method is suggested for calculating Hamiltonian matrix elements in a basis of functions with polynomial tails with allowance for discontinuities of higher-order derivatives of the basis function within the domain of integration. The method is tested by calculating matrix elements for a copper crystal. The results for the overlap matrix elements are presented demonstrating efficiency of the method.
Cite:
Tapilin V.M.
Quantum-Chemical Calculation of Matrix Elements in a Basis of Functions with Polynomial Tails
Journal of Structural Chemistry. 2003. V.44. N4. P.531-537. DOI: 10.1023/B:JORY.0000017927.01894.0f WOS Scopus РИНЦ
Quantum-Chemical Calculation of Matrix Elements in a Basis of Functions with Polynomial Tails
Journal of Structural Chemistry. 2003. V.44. N4. P.531-537. DOI: 10.1023/B:JORY.0000017927.01894.0f WOS Scopus РИНЦ
Original:
Тапилин В.М.
Вычисление матричных элементов в квантовохимических расчетах в базисе функций с полиномиальными хвостами
Журнал структурной химии. 2003. Т.44. №4. С.587-592. РИНЦ
Вычисление матричных элементов в квантовохимических расчетах в базисе функций с полиномиальными хвостами
Журнал структурной химии. 2003. Т.44. №4. С.587-592. РИНЦ
Dates:
Submitted: | May 21, 2002 |
Published print: | Jul 1, 2003 |
Identifiers:
Web of science | WOS:000220939800001 |
Scopus | 2-s2.0-1342288025 |
Elibrary | 13445248 |
Chemical Abstracts | 2004:164721 |
Chemical Abstracts (print) | 141:43143 |
OpenAlex | W2008312078 |
Citing:
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