electronic-structure/SIRIUS

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

Density-functional toolkit

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

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

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

Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.

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

A Python library for electronic structure pre/post-processing

Generally Applicable Atomic-Charge Dependent London Dispersion Correction