Projects in Awesome Lists tagged with electronic-structure-calculations
A curated list of projects in awesome lists tagged with electronic-structure-calculations .
https://github.com/nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
chemistry computational-chemistry density-functional-theory electronic-structure-calculations hartree-fock molecular-simulation nwchem parallel-computing quantum-chemistry
Last synced: 26 Mar 2025
https://github.com/merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
chemistry computational-chemistry cuda density-functional-theory electronic-structure-calculations gpu gpu-acceleration hartree-fock parallel-computing quantum-chemistry
Last synced: 20 Nov 2024
https://github.com/electronic-structure/SIRIUS
Domain specific library for electronic structure calculations
cuda density-functional-theory electronic-structure-calculations full-potential gpu lapw mpi planewave pseudopotential rocm
Last synced: 20 Nov 2024
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/pfloos/QuAcK
QuAcK: a software for emerging quantum electronic structure methods
computational-chemistry coupled-cluster density-functional-theory electronic-structure electronic-structure-calculations greens-functions hartree-fock many-body-perturbation-theory n-body-problem perturbation-theory quantum-chemistry quantum-chemistry-methods quantum-chemistry-packages quantum-chemistry-programs quantum-mechanics
Last synced: 20 Nov 2024
https://github.com/aromanro/kkr
Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
computational-physics condensed-matter condensed-matter-physics electronic-structure electronic-structure-calculations kkr korringa-kohn-rostoker numerov physics quantum-mechanics schrodinger-equation vtk vtk-applications wx-widgets wxwidgets-applications
Last synced: 18 Mar 2025
https://github.com/f-fathurrahman/ffr-electronicstructure.jl
Electronic structure calculations using Julia
band-structure density-functional-theory electronic-structure-calculations julia lagrange-basis-expansion plane-wave-expansion
Last synced: 09 Apr 2025
https://github.com/aromanro/apw
Augmented Plane Waves (both APW and LAPW), band structure computation
apw augmented-plane-waves computational-physics condensed-matter condensed-matter-physics electronic-structure electronic-structure-calculations lapw numerov numerov-method quantum-mechanics schrodinger-equation vtk vtk-applications wx-widgets wxwidgets-applications
Last synced: 18 Mar 2025