Copyright sisl developers 2025 Copyright Nick R. Papior 2015

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][siesta]. The tight-binding matrices can be used in non-equilibrium Green function calculations with [TBtrans][tbtrans] as a backend. API for creating publication ready graphs and images.

Features ##

• 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 from [TBtrans][tbtrans]
• 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][ase] and [pymatgen]
• and many more features

Tutorials and examples ##