Parallel task processing in ab initio electronic structure calculations
β Scribed by Eugene G. Noda
- Book ID
- 117627262
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 64 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0927-0256
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π SIMILAR VOLUMES
An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o
## Abstract Recently synthesized compounds Pr~3~Co~13~B~2~ and Pr~5~Co~19~B~6~ belong to the R~m+n~Co~5m+3n~B~2n~ family with (m = 2, n = 1) and (m = 2, n = 3), respectively. They are studied because of their possible use as permanent magnets. The electronic structure is investigated by the tight