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Ab initio calculations of the electronic structure and bonding characteristics of

✍ Scribed by Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.


Book ID
121307815
Publisher
The American Physical Society
Year
2005
Tongue
English
Weight
280 KB
Volume
72
Category
Article
ISSN
1098-0121

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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