Ab initio calculations of structural and electronic properties of crystal solids in density functional and pseudopotential approach in momentum space: Details and examples

The paper discusses the methods of density functional theory, pseudopotential theory and plane-wave basis set approach. These theories serve as a basis for quantum-chemical study of structural and physical-chemical properties of crystals. Structural and electronic properties of carbon, silicon, germanium and nickel crystals have been calculated. The results of calculations are compared with experimental data.