https://github.com/santoshkumarradha/pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
https://github.com/santoshkumarradha/pysktb
ase atomic-simulation-environment band-structure computational-physics condensed dft electronic-structure electronic-structure-calculations hamiltonian physics pymatgen python quantum slater-koster tight-binding topological-insulator topological-insulators topology
Last synced: about 1 month ago
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Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
- Host: GitHub
- URL: https://github.com/santoshkumarradha/pysktb
- Owner: santoshkumarradha
- License: gpl-3.0
- Created: 2020-04-12T15:42:07.000Z (about 5 years ago)
- Default Branch: master
- Last Pushed: 2023-09-19T05:56:09.000Z (over 1 year ago)
- Last Synced: 2024-10-18T23:19:46.584Z (7 months ago)
- Topics: ase, atomic-simulation-environment, band-structure, computational-physics, condensed, dft, electronic-structure, electronic-structure-calculations, hamiltonian, physics, pymatgen, python, quantum, slater-koster, tight-binding, topological-insulator, topological-insulators, topology
- Language: Python
- Homepage: https://pysktb.readthedocs.io/
- Size: 10.7 MB
- Stars: 47
- Watchers: 5
- Forks: 9
- Open Issues: 3
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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Scientific Python package for solving Slater Koster tight-binding hamiltonian. A python package in development for creating and solving slater koster tight-binding hamiltonians for various 1D 2D and 3D systems from topological insulators to strong correlations.
## Documentation
Documentation can be found at [https://pysktb.readthedocs.io](https://pysktb.readthedocs.io/en/latest/)
## Features
- Generate s,p,d interactions in any given lattice
- Total energy *for insulators and semimetals*
- Specify range of interaction with more then Nearest neibghor
- Spin Polarized calculations
- Spin orbit coupling *(only for p orbitals as of now)*
- Plot orbital weighted colorplots
- Integration with [pymatgen](https://pymatgen.org) structres
- JIT optimized with numba
- Parallelization on kpoints
## Installation
```console
pip install pysktb
```
## Examples
Example usage shown in [examples.ipynb](./docs/source/examples/data/examples.ipynb)
1. 1D chain of sp (example of 1D topological Crystiline insulator *SSH*)
- with orbital projection on s
- DOS
2. Graphene and band colorplot in BZ
2. Intrinsic Spin-Orbit-Coupling Rashba effect in Halide Perovskites
3. Buckled antimony Sb
- preprint of Dirac cones merging in 2D Sb https://arxiv.org/abs/1912.03755
- preprint of Higher Order Topological states in 2D Sb https://arxiv.org/abs/2003.12656
4. Low buckled Sb Surface states with SOC - Topological Crystalline Insulator
## Optimized
- with `jit`
- Parallelized over k
## Features to be added
- Complete pymatgen integration (high on priority)
- Berry phase calculation (high on priority) *already implemented need to interface*
- ~Parallelization on kpoints~ and orbitals.
- ~scipy sparse matrix optimized~
- Spin Orbit Coupling for d,f
- Bogoliubov-de-Gennes (BdG) solutions for the given system for Superconductivity
- Interface with [ASE](https://wiki.fysik.dtu.dk/ase/) structures
- Create finite structures and slabs for Topological calculations within the code *(requires pymatgen right now)*
- Greens function DOS
- Convert all operations to sympy, so that one can output analytical Tightbinding matrix elements for ease of access
- Low energy k.p hamiltonian from sympy
## Citation
If you are using the code, please consider citing it with the followig bib
[](https://zenodo.org/badge/latestdoi/255115236)
```python
@misc{https://doi.org/10.5281/zenodo.4311595,
doi = {10.5281/ZENODO.4311595},
url = {https://zenodo.org/record/4311595},
author = {Radha, Santosh Kumar},
title = {santoshkumarradha/pysktb: Tightbinding Electronic structure codes},
publisher = {Zenodo},
year = {2020},
copyright = {Open Access}
}
```
## License
[MIT](LICENSE)