Python is one of the most versatile languages for coding. It allows fast coding of complex algorithms and the community working with Python is growing at a fast pace.
Here we recommend two packages written for python:
- PythTB: Python Tight-Binding is a package developed at Rutgers University by the group of David Vanderbilt. It allows to compute the electronic structure and topological properties of nanomaterials (1d, 2d or 3d) in an elegant way.
- Kwant: The kwant package was released in late 2013 and offers a very nice platform for computing the transport properties of nanodevices. Kwant harnesses the power of MUMPS for solving sparse systems of equations. We encourage you to contribute to this initiative for the benefit of the whole community.
We will post a few examples of different calculations carried with both packages. If you have any suggestions please feel free to write me a few lines!
Independently of that, we suggest you to make your own experience by coding from scratch any of the methods described in the book. You can take advantage of the hints in the forthcoming posts.