https://github.com/phanakata/tight-binding
Python package to model and calculate electronic properties of materials using atomic configurations from experiments or computer simulations (e.g classical molecular dynamics) via tight-binding formulation
https://github.com/phanakata/tight-binding
graphene material python tight-binding
Last synced: 2 months ago
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Python package to model and calculate electronic properties of materials using atomic configurations from experiments or computer simulations (e.g classical molecular dynamics) via tight-binding formulation
- Host: GitHub
- URL: https://github.com/phanakata/tight-binding
- Owner: phanakata
- License: bsd-3-clause
- Created: 2018-02-09T20:04:58.000Z (over 7 years ago)
- Default Branch: master
- Last Pushed: 2022-09-17T16:54:55.000Z (over 2 years ago)
- Last Synced: 2025-01-29T14:50:27.974Z (4 months ago)
- Topics: graphene, material, python, tight-binding
- Language: Python
- Homepage:
- Size: 127 KB
- Stars: 1
- Watchers: 1
- Forks: 2
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# 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