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A set of programs for calculating the electronic structure of cluster systems by the MWH method. II. A program for calculating electronic structures with double self-consistency — Bersuker's method

✍ Scribed by I. K. Zhigéu; E. I. Frunze; M. A. Baraga


Publisher
SP MAIK Nauka/Interperiodica
Year
1979
Tongue
English
Weight
140 KB
Volume
20
Category
Article
ISSN
0022-4766

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A model for self-consistent cluster calc
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It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po