18 results found Sort:

grimme-lab
xtb grimme-lab
149
604
lgpl-3.0
33
Semiempirical Extended Tight-Binding Program Package
force-field tight-binding quantum-chemistry atomistic-simulations computational-chemistry
Created 2019-09-30
460 commits to main branch, last one 24 days ago
dftbplus
dftbplus dftbplus
166
337
other
20
DFTB+ general package for performing fast atomistic simulations
dftb tight-binding quantum-mechanics atomistic-simulations density-functional-theory
Created 2017-06-02
5,068 commits to main branch, last one 3 days ago
quanshengwu
wannier_tools quanshengwu
142
266
gpl-3.0
24
WannierTools: An open-source software package for novel topological materials. Full documentation:
physics wannier90 nodal-line wilson-loop landau-level surface-state tight-binding band-unfolding weyl-semimetal dirac-semimetal condensed-matter magnetoersistance topological-numbers topological-insulator topological-materials wannier-charge-center topological-surface-states
Created 2015-01-29
630 commits to master branch, last one 8 days ago
crest-lab
crest crest-lab
44
206
lgpl-3.0
10
CREST - A program for the automated exploration of low-energy molecular chemical space.
metadynamics tight-binding atomistic-simulations computational-chemistry conformational-analysis
Created 2020-04-23
240 commits to master branch, last one 10 days ago
zerothi
sisl zerothi
60
201
mpl-2.0
17
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dft gulp negf vasp bigdft siesta physics tbtrans geometry graphene wannier90 transiesta solid-state tight-binding condensed-matter solid-state-physics density-functional-theory
Created 2015-06-30
4,957 commits to main branch, last one a day ago
dean0x7d
pybinding dean0x7d
69
190
bsd-2-clause
14
Scientific Python package for tight-binding calculations in solid state physics
tight-binding band-structure condensed-matter quantum-mechanics solid-state-physics scientific-computing
Created 2015-02-21
774 commits to master branch, last one 4 years ago
grimme-lab
xtb-python grimme-lab
30
103
lgpl-3.0
5
Python API for the extended tight binding program package
tight-binding quantum-chemistry computational-chemistry
Created 2020-05-22
47 commits to main branch, last one 5 months ago
tblite
tblite tblite
39
102
lgpl-3.0
6
Light-weight tight-binding framework
tight-binding quantum-chemistry fortran-package-manager
Created 2021-04-10
139 commits to main branch, last one 10 days ago
joselado
pyqula joselado
29
85
gpl-3.0
5
Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
disorder topology magnetism interactions fermi-surface moire-pattern spin-textures tight-binding heavy-fermions density-of-states mean-field-theory quantum-transport superconductivity symmetry-breaking spectral-functions electronic-structure topological-insulator non-collinear-magnetism
Created 2021-07-28
566 commits to master branch, last one about a month ago
Z2PackDev
Z2Pack Z2PackDev
52
84
gpl-3.0
10
A tool for calculating topological invariants.
python tight-binding first-principles solid-state-physics topological-numbers
Created 2014-10-13
937 commits to main branch, last one 3 months ago
mailhexu
TB2J mailhexu
30
72
bsd-2-clause
9
a python package for computing magnetic interaction parameters
dft spin siesta dynamics wannier90 tight-binding heisenberg-model
Created 2019-06-17
425 commits to master branch, last one 4 months ago
grimme-lab
dxtb grimme-lab
11
71
apache-2.0
5
Efficient And Fully Differentiable Extended Tight-Binding
pytorch tight-binding quantum-chemistry computational-chemistry automatic-differentiation
Created 2022-02-04
554 commits to main branch, last one 3 days ago
pablosanjose
Quantica.jl pablosanjose
8
71
other
4
Simulation of quantum systems on a lattice
tight-binding quantum-mechanics electronic-structure
Created 2020-04-02
1,484 commits to master branch, last one 9 days ago
deepmodeling
DeePTB deepmodeling
16
58
lgpl-3.0
3
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
dft hamiltonian slater-koster tight-binding machine-learning
Created 2023-07-11
752 commits to main branch, last one 19 hours ago
HopTB
HopTB.jl HopTB
8
55
mit
4
Tight-binding package written in Julia
tight-binding ab-initio-simulations condensed-matter-physics
Created 2022-06-03
20 commits to main branch, last one about a year ago
joselado
quantum-lattice joselado
11
54
gpl-3.0
5
User-friendly open-source software to design and solve tight-binding models, addressing electronic properties, topology, interactions, non-collinear magnetism, and unconventional superconductivity, am...
topology interactions tight-binding user-interface mean-field-theory superconductivity spin-orbit-coupling topological-insulator
Created 2021-07-28
98 commits to master branch, last one about a month ago
santoshkumarradha
pysktb santoshkumarradha
9
47
gpl-3.0
6
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
ase dft python physics quantum pymatgen topology condensed hamiltonian slater-koster tight-binding band-structure electronic-structure computational-physics topological-insulator topological-insulators atomic-simulation-environment electronic-structure-calculations
Created 2020-04-12
91 commits to master branch, last one about a year ago
Cloudiiink
pyw90 Cloudiiink
3
33
gpl-3.0
1
A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
vasp python wannier90 tight-binding solid-state-physics
Created 2022-09-09
63 commits to master branch, last one 4 months ago