GitHub topics: electronic-structure-calculations
pfloos/QuAcK
QuAcK: a software for emerging quantum electronic structure methods
Language: Fortran - Size: 18.1 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 24 - Forks: 10
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
Language: Fortran - Size: 341 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 538 - Forks: 171
electronic-structure/SIRIUS
Domain specific library for electronic structure calculations
Language: C++ - Size: 82.8 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 142 - Forks: 44
Dirac4pi/TRESC
Thomas Relativistic Electronic Structure Calculation
Language: Fortran - Size: 71.5 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 7 - Forks: 0
merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
Language: C - Size: 162 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 169 - Forks: 47
AleksBL/Block_TD_block_sparse
Matrix classes for matrices that are block-tridiagonal and sparse, and simply "block sparse". These talk together, and furthermore containts an algorithm for inversion of the block-tridiagonal version. Much faster than the numpy and scipy equivalents when a particular matrix is block tridiagonal and large enough.
Language: Python - Size: 159 KB - Last synced at: 28 days ago - Pushed at: 28 days ago - Stars: 2 - Forks: 0
santoshkumarradha/pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Language: Python - Size: 10.7 MB - Last synced at: 10 days ago - Pushed at: over 1 year ago - Stars: 51 - Forks: 9
real-space/AngstromCube
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
Language: C++ - Size: 32.3 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 6 - Forks: 2
aromanro/APW
Augmented Plane Waves (both APW and LAPW), band structure computation
Language: C++ - Size: 226 KB - Last synced at: 23 days ago - Pushed at: about 1 year ago - Stars: 13 - Forks: 2
aromanro/KKR
Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
Language: C++ - Size: 119 KB - Last synced at: 23 days ago - Pushed at: about 1 year ago - Stars: 19 - Forks: 6
f-fathurrahman/ffr-ElectronicStructure.jl
Electronic structure calculations using Julia
Language: Julia - Size: 8.02 MB - Last synced at: 15 days ago - Pushed at: over 3 years ago - Stars: 14 - Forks: 3
asterlingchem/Tutorials
A repository containing tutorials for electronic structure analysis
Size: 1.36 MB - Last synced at: over 1 year ago - Pushed at: almost 5 years ago - Stars: 3 - Forks: 0
glibaniosr/ORCA_run 📦
Script to help start and use ORCA quantum chemistry software
Language: Shell - Size: 19.5 KB - Last synced at: about 2 years ago - Pushed at: about 5 years ago - Stars: 4 - Forks: 1
pfloos/TCCM_LTTC_2022
Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
Language: Fortran - Size: 12.3 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 4 - Forks: 2