Tight Binding Python Packages

tblite

Light-weight tight-binding framework

xtb

Python API for the extended tight binding program package

tb2j

a python package for computing magnetic interaction parameters

sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

hamop

One tight-binding Hamiltonian, every observable: bands, DOS, optical and Hall conductivity, topology, NEGF transport, magnetic fields and sparse solvers - every physics claim pinned to a closed-form test

pythtb

Python library for constructing and analyzing tight-binding models

pyqula

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

tbkit

Build and solve tight-binding models in Python: band structures, band topology (Chern, Z2, higher-order), quantum transport, Floquet and moiré systems, in vectorized NumPy/SciPy, for teaching and research

pybinding

Scientific Python package for tight-binding calculations in solid state physics

dxtb

Efficient And Fully Differentiable Extended Tight-Binding

dptb

DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

ssg4wann

A parallel (MPI-enabled) tool for symmetrizing Wannier tight-binding model (*_hr.dat/*_tb.dat) generated from Wannier90, using the Oriented Spin Space Group (OSSG) symmetry of the magnetic system and supporting both strong and weak spin-orbit coupling limits.

kpm-tools

Toolkit with Kernel Polynomial Method based modules for quantum physics simulations.

nano-net

The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.

pyw90

A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization

pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

tightbinder

General purpose Slater-Koster tight-binding library for electronic structure calculations

ltb-symm

LTB-Symm is a publicly available code that does two things: large scale tight-binding (LTB) calculation of 2D materials, and checks topological symmetries (Symm) of their wave functions.

tbee

A Python package to build and solve Tight-Binding models, for research and education