The following computational capabilities are implemented in the Mizar software package:
- Calculation of the band structure of one-dimensional, two-dimensional and three-dimensional crystals in the framework of the SCC-DFTB method.
- Calculation of the local density of electronic states (LDOS) of crystal structures, the surface of crystal structures and polyatomic systems, taking into account open boundary conditions in the framework of the SCC-DFTB method.
- Calculation of the transmission function of electrons of nanoscale structures, including extended one-dimensional nanostructures containing inhomogeneities and branching in the framework of the method of nonequilibrium Green-Keldysh functions.
- Calculation of IVC of nanoscale multi-terminal devices in the framework of the method of non-equilibrium Green-Keldysh functions.
- Calculation of the tensor of complex dynamic conductivity and dielectric constant of crystal structures in the visible, infrared and ultraviolet frequency ranges using formulas the Kubo-Greenwood.