tight-binding

There are 8 repositories under tight-binding topic.

xtb
grimme-lab / xtb
Semiempirical Extended Tight-Binding Program Package
atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding
Language:Fortran 615
dftbplus / dftbplus
DFTB+ general package for performing fast atomistic simulations
atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding
Language:Fortran 342
wannier_tools
quanshengwu / wannier_tools
WannierTools: An open-source software package for novel topological materials. Full documentation:
band-unfolding condensed-matter dirac-semimetal landau-level magnetoersistance nodal-line physics surface-state tight-binding topological-insulator topological-materials topological-numbers topological-surface-states wannier-charge-center wannier90 weyl-semimetal wilson-loop
Language:Fortran 269
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
Language:Fortran 214
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
Language:Python 203
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
Language:C++ 190
grimme-lab / xtb-python
Python API for the extended tight binding program package
tight-binding quantum-chemistry computational-chemistry
Language:Python 106
tblite / tblite
Light-weight tight-binding framework
fortran-package-manager quantum-chemistry tight-binding
Language:Fortran 103
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.
tight-binding topology interactions mean-field-theory electronic-structure magnetism superconductivity fermi-surface non-collinear-magnetism density-of-states spectral-functions topological-insulator symmetry-breaking quantum-transport spin-textures moire-pattern disorder heavy-fermions
Language:Python 90
Z2PackDev / Z2Pack
A tool for calculating topological invariants.
solid-state-physics topological-numbers python first-principles tight-binding
Language:Python 85
grimme-lab / dxtb
Efficient And Fully Differentiable Extended Tight-Binding
automatic-differentiation computational-chemistry pytorch quantum-chemistry tight-binding
Language:Python 80
mailhexu / TB2J
a python package for computing magnetic interaction parameters
dft dynamics heisenberg-model siesta spin tight-binding wannier90
Language:Python 72
pablosanjose / Quantica.jl
Simulation of quantum systems on a lattice
tight-binding electronic-structure quantum-mechanics
Language:Julia 71
deepmodeling / DeePTB
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
hamiltonian machine-learning slater-koster tight-binding dft
Language:Python 60
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.
tight-binding superconductivity mean-field-theory user-interface topological-insulator interactions spin-orbit-coupling topology
Language:Python 56
HopTB / HopTB.jl
Tight-binding package written in Julia
ab-initio-simulations condensed-matter-physics tight-binding
Language:Julia 55
joselado / quantum-honeycomp
Package to perform tight binding calculation in tight binding models, with a friendly user interface
graphene kernel-polynomial-method mean-field-theory tight-binding topological-insulator user-interface
Language:Python 48
pysktb
santoshkumarradha / pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
topology condensed physics slater-koster tight-binding hamiltonian electronic-structure band-structure topological-insulator python topological-insulators pymatgen computational-physics dft electronic-structure-calculations quantum ase atomic-simulation-environment
Language:Python 48
Z2PackDev / TBmodels
A tool for creating and manipulating tight-binding models.
python solid-state-physics tight-binding
Language:Python 36
grimme-lab / xtb_docs
quantum-chemistry tight-binding computational-chemistry
Language:Python 34
Cloudiiink / pyw90
A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
python solid-state-physics tight-binding vasp wannier90
Language:Python 33
freude / NanoNet
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.
physics chemistry electronic-structure band-structure tight-binding
Language:Jupyter Notebook 32
joselado / pygra
Python library to compute different properties of tight binding models
bandstructure graphene kernel-polynomial-method mean-field-theory tight-binding
Language:Python 31
Infant83 / TBFIT
Tight-binding parameter fitting package (TBFIT) for Slater-Koster method
tight-binding quantum-chemistry slater-koster fitting levenberg-marquardt-algorithm particle-swarm-optimization conformational-space-annealing
Language:Fortran 28
dftbplus / skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
tight-binding dftb slater-koster density-functional-theory quantum-mechanics
Language:Fortran 25
QG-phy / TBSOC
Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.
tight-binding wannier spin-orbital-coupling
Language:Jupyter Notebook 24
dipc-cc / hubbard
Python tools for mean-field Hubbard models
physics tight-binding
Language:Python 23
ltalirz / atomistic-software
Tracking citations of atomistic simulation engines
atomistic-simulations quantum-chemistry density-functional-theory force-fields tight-binding electronic-structure molecular-dynamics quantum-monte-carlo atomistic-simulation-engine
Language:JavaScript 19
Anjishnubose / TightBindingToolkit.jl
Tools for general Tight Binding systems
condensed-matter-physics julia-package quantum-physics superconductors tight-binding physics-simulation lattice physics conductivity susceptibility topology
Language:Julia 17
grimme-lab / xtb4stda
sTDA-xTB Hamiltonian for ground state
computational-chemistry excited-states tight-binding
Language:Fortran 17
xatu-code / xatu
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
absorption bethe-salpeter condensed-matter-physics density-functional-theory dft electronic-structure excitons solid-state-physics tight-binding wavefunction optics localized-orbitals
Language:C++ 16
LaurentNevou / Q_band_ZB
Computes the electronic band structure of Zinc Blende semiconductor
semiconductor zinc-blende band band-structure band-diagram schrodinger schroedinger epm lcao tight-binding kp dkk 8-bands luttinger sp3s pseudopotentials electronic-structure photonics optoelectronics
Language:MATLAB 15
tpolakovic / SimpleQuantum
A Julia package for calculating properties of crystalline solids.
band-structure solid-state-physics tight-binding julia
Language:Julia 15
alejandrojuria / tightbinder
General purpose Slater-Koster tight-binding library for electronic structure calculations
condensed-matter-physics python simulation tight-binding electronic-structure slater-koster solid-state-physics band-structure topology alloys disorder dft-fit physics
Language:Python 14
aromanro / TightBinding
Semi-empirical tight-binding computation of the electronic structure of semiconductors
computational-physics physics band-structure tight-binding condensed-matter wxwidgets wxwidgets-applications vtk vtk-applications eigen solid-state-physics
Language:C++ 14
vasilsaroka / TBpack
Tight-binding calculations in Mathematica
mathematica tight-binding wolfram-language wolfram-mathematica educational-software research-tool
Language:Mathematica 14