Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Copyright Nick R. Papior 2024
sisl is an open-source easy-to-use density functional theory API framework to post-analyse density functional theory codes output as well as providing tight-binding calculation capabilities. It couples to a wide range of density functional theory codes and has a high connection with LCAO codes such as Siesta. The tight-binding matrices can be used in non-equilibrium Green function calculations with TBtrans as a backend. API for creating publication ready graphs and images.
The easiest way to get started is to follow the tutorials here and the workshop material for TranSiesta here.
Please find documentation here:
There are different places for getting information on using sisl, here is a short list of places to search/ask for answers:
If sisl was used to produce scientific contributions, please use this DOI for citation. We recommend to specify the version of sisl in combination of this citation:
@software{zerothi_sisl,
author = {Papior, Nick},
title = {sisl: v<fill-version>},
year = {2024},
doi = {10.5281/zenodo.597181},
url = {https://doi.org/10.5281/zenodo.597181}
}
To get the BibTeX entry easily you may issue the following command:
sdata --cite
which fills in the version number.
Kindly read our Contributing Guide to learn and understand about our development process, how to propose bug fixes and improvements, and how to build and test your changes to sisl.
sisl © 2024, Released under the Mozilla Public License v2.0.