Tutorial

Once we have defined a valid configuration file, following the instructions given in the Configuration files section, we can obtain the associated band structure simply running from the terminal the following command, from the root of the repository:

python -m tightbinder.main examples/inputs/[config_file]

For a more detailed exploration of the model defined, we have to use directly the library. Next we show some common situations that might appear when setting up the simulation of a given material:

• Building the crystal
  • Model creation
  • Supercell
  • Reducing dimensionality
  • Amorphous supercell
  • Adding vacancies
  • Crystal visualization
  • Bonds between atoms
• Obtaining the band structure
  • Hamiltonian initialization
  • Generate kpoints
  • Obtaining the spectrum
  • Plotting the bands
  • Spectrum of a finite system
• Topological characterization
  • Calculation of Wannier charge centers
  • Z2 invariant
  • Chern number
  • Chern marker
  • Entanglement spectrum
• Transport calculations
  • Setting up the device
  • Calculation of the transmission
  • Conductance
  • Visualizing the device
• Defining custom models

The library presents more features than those showed here; we refer to the documentation of the library and to the Examples section to see the more advanced capabilities of the package.