Materials Modeling and Electronic Calculations Based on Classical Simulations and Experimental Data

The main usage of this program is to use atomic configurations obtained from classical simulations results (or experimental data) to calculate quantum mechnical (electronic) properties via tight-binding formulation. In a sense, the program 'bridges' the classical and quantum world.

Installing

To download

git clone https://github.com/phanakata/tight-binding.git
cd tight-binding

Try to run an example

cd examples/

README.md contains descriptions for each example. It is recommended to first try using the code for calculating DOS of a flat graphene.

cd graphene_from_experimental_or_MD_data

The Python notebook contains example how to use the package and explanations about the input parameters.

This package is still under developement. More features will be added soon.

Authors

Paul Hanakata