LTB-Symm does two things: large scale tight-binding (LTB) calculation of 2D materials, and checks topological symmetries (Symm) of their wave functions.
LTB-Symm is an ideal choice for researchers looking for a ready-to-use, easy-to-modify, and MPI-implemented TB code for large scale 2D structures. Up to 1 (0.1) Milions atoms for few (many) K-points, is managable.
Specially communities who deal with twisted bilayer/multilayer graphene.
All input needed are:
- Coordinate of atoms/orbitals, e.g. lammpstrj, XYZ
- Functional form of Hamiltoninan
And possible outputs are:
- Bands structure
- Density of States
- Check topological symmetries of wave functions
- Shape of the wavefunction
- MPI implemented, able to run on HPC clusters.
- Object Oriented, easy to modify for multi purpose.
- Efficient (calculate only the subset of energy levels that are physically relevant).
- Ideal for 2D materials, e.g. graphene.
- Many routings are automated.
- The first open-source code (to the best of our knowledge) which is able to investigate group symmetries in these systems in a systematic way.
pip install ltb-symm
Examples are provided at https://ltb-symm.readthedocs.io