Total Energy Tight Binding for Graphene.

This module is written entirely in python and can calculate Forces, Energies, and Band structures for multi-layer graphene systems outlined in this paper ().

Installation

First, clone this repository

git clone https://github.com/Johnson-Research-Group/TETB_GRAPHENE.git

This module depends on pylammps. In order to install pylammps, a virtual environment must be present (https://docs.lammps.org/Python_install.html)

Then, run the following command from the command line to install pylammps with the correct version of lammps and the necessary potentials

python lammps_installer.py -d [optional: directory to lammps]

Once pylammps has been installed, install TETB_GRAPHENE using pip

pip install ../TETB_GRAPHENE

Directory structure:

• TETB_GRAPHENE/ source code
• data/ ase databases of ab initio data used for fitting residual potentials
• fit_potentials/ code used to fit residual potentials
• tests/example_usage.py contains examples on how to run:
  • relaxations
  • total energy calculations
  • band structure calculations

GPU capabilities

The TETB_GRAPHENE_GPU branch contains the same code as the default branch, however, it is written using cupy in order to speed up calculations for large systems.

git checkout TETB_GRAPHENE_GPU