Ab initio calculations of the electronic
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J. M. AndrΓ©; D. P. Vercauteren; V. P. Bodart; J. G. Fripiat
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Article
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1984
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John Wiley and Sons
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English
β 950 KB
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