Basis Functions with Polynomial Tails for Band Structure Calculations Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
||
---|---|---|---|
Output data | Year: 2001, Volume: 42, Number: 3, Pages: 341-346 Pages count : 6 DOI: 10.1023/A:1012464916685 | ||
Tags | Copper; Physical Chemistry; Inorganic Chemistry; Matrix Element; Basis Function | ||
Authors |
|
||
Affiliations |
|
Funding (2)
1 | Russian Foundation for Basic Research | 98-03-32373 |
2 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 1882 |
Abstract:
The electronic structure of a copper crystal was calculated in a basis of standard atomic and Slater functions (BSAF) and in a basis of functions with polynomial tails (BFPT). The accuracy of BFPT calculations even in their simplest version is comparable to that of BSAF calculations. The calculation demands less computing time because the new basis identically turns zero all matrix elements between the functions of the atoms that are wider apart than a certain specified distance.
Cite:
Tapilin V.M.
Basis Functions with Polynomial Tails for Band Structure Calculations
Journal of Structural Chemistry. 2001. V.42. N3. P.341-346. DOI: 10.1023/A:1012464916685 WOS Scopus РИНЦ
Basis Functions with Polynomial Tails for Band Structure Calculations
Journal of Structural Chemistry. 2001. V.42. N3. P.341-346. DOI: 10.1023/A:1012464916685 WOS Scopus РИНЦ
Original:
Тапилин В.М.
Базисные функции с полиномиальными хвостами в расчетах зонной структуры кристаллов
Журнал структурной химии. 2001. Т.42. №3. С.411-417. РИНЦ
Базисные функции с полиномиальными хвостами в расчетах зонной структуры кристаллов
Журнал структурной химии. 2001. Т.42. №3. С.411-417. РИНЦ
Dates:
Submitted: | Jul 18, 2000 |
Published print: | May 1, 2001 |
Identifiers:
Web of science | WOS:000172182600001 |
Scopus | 2-s2.0-0035622746 |
Elibrary | 14217101 |
Chemical Abstracts | 2001:845308 |
Chemical Abstracts (print) | 136:43087 |
OpenAlex | W173728719 |