Ab initio modeling of electron subsystem of multiatomic crystals: software package

MaRDI QIDQ5407479zbMATH OpenFDO

Authors Baba Gasimov

Publication date 7 April 2014

zbMATH Keywords

band structure calculationferroelectric phase transitionnumerical modellingpseudopotential methodtotal energy calculation

Mathematics Subject Classification ID

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

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Cited in

(5)

• ABSFAC: A program for the calculation of the adsorption during scattering in multifaceted crystals and similar samples
• A program package for point defects modelling in semiconductor crystals
• scientific article; zbMATH DE number 1735951 (Why is no real title available?)
• \(AMP^2\): a fully automated program for \textit{ab initio} calculations of crystalline materials
• Crystal field module for the general relativistic atomic structure package

Describes a project that uses

Uses Software

• SCPPBAND

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