wannier-developers/wannier90

Domain specific library for electronic structure calculations

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

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

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

A Python library for electronic structure pre/post-processing

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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

Density-functional toolkit