Welcome to EnvTB’s documentation!
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 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.