redstar-iron / envtb

envTB

envTB is a Python package for env ironment-dependent T ight- B inding. Its features include:

• Use Nth-nearest-neighbour approximation
• Use Wannier orbitals/parameters generated by VASP and wannier90
• Solve electrostatic problems using finite differences in 2D
• Calculate quantum capacitance from DOS or LDOS (using tight-binding)
• Apply magnetic and electric field field
• Calculate energy spectrum, bandstructures and density of states of crystal cells and supercells (e.g. defects, quantum dots, nanoribbons)
• Mix parameters from different DFT calculations to increase accuracy (e.g. use special parameters around a vacancy or at an edge)

A main advantage is that the package is easily scriptable (which lies in the nature of Python). This means that you don’t need input files, because you define all necessary parameters in a .py file, and you can easily use and export any data that occurs during the calculation, because the data is saved in local variables that you can plot, export and reuse.

For install instructions and documentation, please see http://zonksoft.github.com/envTB.