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Copyright sisl developers 2025Copyright Nick R. Papior 2015

sisl is anopen-source easy-to-use density functional theory API framework to post-analyse density functional theory codes outputas 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 asSiesta. The tight-binding matrices can be used in non-equilibrium Green function calculations withTBtrans as a backend. API for creating publication ready graphs and images.

• Simple command-line interface: To extract or quickly plot calculation output
• Tight-binding API: Easily create (non-) orthogonal tight-binding matrices and do electronic structure analysis
• Manipulation of sparse matrices: Extract, replace, append matrices and sub-matrices to one another
• Post analyse DFT simulations: Post-process LCAO Hamiltonians by doing (projected) density of states, inverse participation ratio and many more
• Post analyse NEGF simulations: Effectively create and post-analyse NEGF output fromTBtrans
• Real-space grid analysis: Perform mathematical operations on DFT real-space grid outputs, spin-density differences and wavefunction plots
• Conversion of geometries and real-space grid: Easy conversion of geometry files and real-space grid file formats (cube, xsf, etc.)
• User contributed toolboxes: Users may contribute toolboxes for sharing methodologies
• Interoperability with other codes:ASE andpymatgen
• and many more features

The easiest way to get started is to follow the tutorialshere and the workshop material forTranSiestahere.

Please find documentation here:

• Documentation
• API documentation
• Installation

There are different places for getting information on using sisl, here is a short listof places to search/ask for answers:

• Ask questions on theDiscord page
• Ask questions on the Githubissue page
• Documentation, recommended reference page
• Workshop examples showing different uses

If sisl was used to produce scientific contributions, please use thisDOI 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   = {2025},  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 ourContributing 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 © 2015, Released under the Mozilla Public License v2.0.