Projects in Awesome Lists tagged with tight-binding

https://github.com/grimme-lab/xtb

Semiempirical Extended Tight-Binding Program Package

atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding

Last synced: 17 Feb 2026

https://github.com/dftbplus/dftbplus

DFTB+ general package for performing fast atomistic simulations

atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding

Last synced: 22 Feb 2026

https://github.com/crest-lab/crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

atomistic-simulations computational-chemistry conformational-analysis metadynamics tight-binding

Last synced: 18 Feb 2026

https://github.com/zerothi/sisl

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

bigdft condensed-matter density-functional-theory dft geometry graphene gulp negf physics siesta solid-state solid-state-physics tbtrans tight-binding transiesta vasp wannier90

Last synced: 15 May 2025

https://github.com/dean0x7d/pybinding

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

band-structure condensed-matter quantum-mechanics scientific-computing solid-state-physics tight-binding

Last synced: 05 Apr 2025

https://github.com/tblite/tblite

Light-weight tight-binding framework

fortran-package-manager quantum-chemistry tight-binding

Last synced: 23 Feb 2026

https://github.com/joselado/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.

density-of-states disorder electronic-structure fermi-surface heavy-fermions interactions magnetism mean-field-theory moire-pattern non-collinear-magnetism quantum-transport spectral-functions spin-textures superconductivity symmetry-breaking tight-binding topological-insulator topology

Last synced: 02 Apr 2026

https://github.com/grimme-lab/xtb-python

Python API for the extended tight binding program package

computational-chemistry quantum-chemistry tight-binding

Last synced: 06 Apr 2025

https://github.com/deepmodeling/deeptb

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

dft hamiltonian machine-learning slater-koster tight-binding

Last synced: 24 Oct 2025

https://github.com/grimme-lab/dxtb

Efficient And Fully Differentiable Extended Tight-Binding

automatic-differentiation computational-chemistry pytorch quantum-chemistry tight-binding

Last synced: 05 Apr 2025

https://github.com/pablosanjose/quantica.jl

Simulation of quantum systems on a lattice

electronic-structure quantum-mechanics tight-binding

Last synced: 01 Sep 2025

https://github.com/joselado/quantum-lattice

User-friendly open-source software to design and solve tight-binding models, addressing electronic properties, topology, interactions, non-collinear magnetism, and unconventional superconductivity, among others.

interactions mean-field-theory spin-orbit-coupling superconductivity tight-binding topological-insulator topology user-interface

Last synced: 04 Apr 2026

https://github.com/santoshkumarradha/pysktb

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

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: 15 Apr 2025

https://github.com/grimme-lab/xtb_docs

computational-chemistry quantum-chemistry tight-binding

Last synced: 07 Mar 2026

https://github.com/deepmodeling/DeePTB

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

dft hamiltonian machine-learning slater-koster tight-binding

Last synced: 24 Mar 2025

https://github.com/grimme-lab/xtb4stda

sTDA-xTB Hamiltonian for ground state

computational-chemistry excited-states tight-binding

Last synced: 19 Feb 2026

https://github.com/anjishnubose/tightbindingtoolkit.jl

Tools for general Tight Binding systems

condensed-matter-physics conductivity julia-package lattice physics physics-simulation quantum-physics superconductors susceptibility tight-binding topology

Last synced: 21 Oct 2025

https://github.com/ltalirz/atomistic-software

Tracking citations of atomistic simulation engines

atomistic-simulation-engine atomistic-simulations density-functional-theory electronic-structure force-fields molecular-dynamics quantum-chemistry quantum-monte-carlo tight-binding

Last synced: 13 Apr 2025

https://github.com/vasilsaroka/tbpack

Tight-binding calculations in Mathematica

educational-software mathematica research-tool tight-binding wolfram-language wolfram-mathematica

Last synced: 05 Mar 2026

https://github.com/aromanro/tightbinding

Semi-empirical tight-binding computation of the electronic structure of semiconductors

band-structure computational-physics condensed-matter eigen physics solid-state-physics tight-binding vtk vtk-applications wxwidgets wxwidgets-applications

Last synced: 18 Mar 2025

https://github.com/deepmodeling/tbplas

Repository of TBPLaS (tight-binding package for large-scale simulation)

condensed-matter-physics solid-state-physics tight-binding

Last synced: 06 Jan 2026

https://github.com/aamaricci/tbmodels

A collection of non-interacting Tight Binding models, often used as a basis for interacting problem calculations.

condensed-matter fortran scientific-computing tight-binding tightbinding

Last synced: 23 Feb 2026

https://github.com/grimme-lab/ptb

Density matrix (P) tight-binding (TB)

computational-chemistry quantum-chemistry tight-binding

Last synced: 06 Jan 2026

https://github.com/grimme-lab/gbsa-parameters

Parameter files for the GBSA implicit solvation model

dftb dftbplus solvation tight-binding

Last synced: 19 Mar 2026

https://github.com/srigas/tbcode

FORTRAN Code to simulate the effects of impurities embedded in or adsorbed on superconducting hosts.

fortran superconductivity tight-binding topological

Last synced: 02 Apr 2026

https://github.com/jarvist/teclo.jl

Tight Binding calculation of the Density of States of disordered materials

density-of-states disorder julia statistical-mechanics tight-binding urbach-tail

Last synced: 17 May 2026

https://github.com/phanakata/tight-binding

Python package to model and calculate electronic properties of materials using atomic configurations from experiments or computer simulations (e.g classical molecular dynamics) via tight-binding formulation

graphene material python tight-binding

Last synced: 24 Mar 2025

https://github.com/josepizarro3/pyssmf

Slave-Spin Mean-Field approach based on tight-binding models.

many-body-physics physics slave-particles solid-state-physics tight-binding

Last synced: 25 Dec 2025

https://github.com/pereira-elizabeth/aah-2d-hermitian

Minimal 2D AAH model: build, diagonalize, and plot spectrum (NumPy/Matplotlib)

condensed-matter numpy physics scipy tight-binding

Last synced: 07 May 2026

https://github.com/awvwgk/xtb-logo

The logo of the xtb program

artwork tight-binding

Last synced: 20 Jan 2026

https://github.com/jarvist/mapi-tb

(Work in Progress) Tight binding model for MAPI based on PythTB module.

mapi tight-binding

Last synced: 14 Jul 2025

https://github.com/tomhodson/fkmc

🎲⛓👉🧪 Markov Chain Monte Carlo on the Falikov-Kimball model.

monte-carlo quantum-computing quantum-mechanics tight-binding

Last synced: 08 May 2025

https://github.com/unculturedcreations/g-xtb

Explore g-xTB, a semiempirical quantum mechanical method for efficient property approximation. Perfect for Linux users. Join the development on GitHub! 🚀🌐

ase computational-chemistry dft federation gaussian16 go grrm library oidc saml2 sqm tight-binding trading websocket wrapper xtb xtb-client xtb-trading