mstsuite/MuST

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

Wannier90: Maximally-localised Wannier functions for electronic-structure calculations (standalone code and Fortran/C/Python library)

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

DFT-FE: Real-space DFT calculations using Finite Elements

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Site-Occupancy Disorder (SOD)

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.

Suite of programs to simulate disordered and nanomaterials

Advanced tool for Wannier interpolation and integration of k-space integrals