Projects in Awesome Lists tagged with tight-binding
A curated list of 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: 25 Mar 2025
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: 20 Nov 2024
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/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/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: 25 Feb 2025
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: 03 Dec 2024
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: 01 Feb 2025
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/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/grimme-lab/xtb4stda
sTDA-xTB Hamiltonian for ground state
computational-chemistry excited-states tight-binding
Last synced: 25 Mar 2025
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/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: 06 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: 27 Mar 2025
https://github.com/grimme-lab/ptb
Density matrix (P) tight-binding (TB)
computational-chemistry quantum-chemistry tight-binding
Last synced: 25 Mar 2025
https://github.com/grimme-lab/gbsa-parameters
Parameter files for the GBSA implicit solvation model
dftb dftbplus solvation tight-binding
Last synced: 25 Mar 2025
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: 14 Apr 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: 12 Mar 2025
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/jarvist/longsnakemoan
Codes to predict DoS of a polymer chain in vacuum with Python Tightbinding (Huckel model)
disorder polymer-chain tight-binding urbach-tail
Last synced: 14 Apr 2025
https://github.com/awvwgk/daresbury
Material for the DFTB+ school in Daresbury 2022
computational-chemistry eductional tight-binding
Last synced: 06 Apr 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/twesterhout/tipsi-builder
TiPSi builder module as a pure Python package for ease of installation
Last synced: 02 Apr 2025
https://github.com/jarvist/mapi-tb
(Work in Progress) Tight binding model for MAPI based on PythTB module.
Last synced: 14 Apr 2025