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The role of ab initio electronic structure calculations in studies of the strength of materials

✍ Scribed by M. Šob; M. Friák; D. Legut; J. Fiala; V. Vitek


Book ID
108214028
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
295 KB
Volume
387-389
Category
Article
ISSN
0921-5093

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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