Electronic Structure Calculation of Copper and Platinum Crystals in a Basis of Trimmed Functions Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2002, Volume: 43, Number: 2, Pages: 195-200 Pages count : 6 DOI: 10.1023/A:1019675718914 | ||
Tags | Copper; Physical Chemistry; Platinum; Inorganic Chemistry; Computing Time | ||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 00-15-97441 |
2 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 2000-1882 |
Abstract:
Energy band position and formation energy of copper and platinum crystals were calculated using a conventional basis set of atomic functions and a basis of trimmed functions with polynomial tails. A comparison between the results shows that the accuracy of calculation in the basis of trimmed functions is not worse than the accuracy of calculations in the standard basis, while the computing time is 2 times smaller.
Cite:
Tapilin V.M.
Electronic Structure Calculation of Copper and Platinum Crystals in a Basis of Trimmed Functions
Journal of Structural Chemistry. 2002. V.43. N2. P.195-200. DOI: 10.1023/A:1019675718914 WOS Scopus РИНЦ
Electronic Structure Calculation of Copper and Platinum Crystals in a Basis of Trimmed Functions
Journal of Structural Chemistry. 2002. V.43. N2. P.195-200. DOI: 10.1023/A:1019675718914 WOS Scopus РИНЦ
Original:
Тапилин В.М.
Расчет электронной структуры кристаллов меди и платины в базисе обрезанных функций
Журнал структурной химии. 2002. Т.43. №2. С.214-219. РИНЦ
Расчет электронной структуры кристаллов меди и платины в базисе обрезанных функций
Журнал структурной химии. 2002. Т.43. №2. С.214-219. РИНЦ
Dates:
Submitted: | Jun 4, 2001 |
Published print: | Mar 1, 2002 |
Identifiers:
Web of science | WOS:000177847000002 |
Scopus | 2-s2.0-0036344215 |
Elibrary | 14217102 |
Chemical Abstracts | 2002:584036 |
Chemical Abstracts (print) | 137:358348 |
OpenAlex | W191152246 |
Citing:
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