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Ab initio modeling of electron subsystem of multiatomic crystals: software package. (English) Zbl 1301.74041

Summary: A software package developed by the author is based on concepts of microscopic solid state theory and provides ab initio calculation of some fundamental aspects of multiatomic crystals. Results for BaTiO3, PbMoO4, and GeTe are in good agreement with available published experimental data.

MSC:

74N05 Crystals in solids
74-04 Software, source code, etc. for problems pertaining to mechanics of deformable solids
82D20 Statistical mechanics of solids

Software:

SCPPBAND
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