f-fathurrahman/PWDFT.jl

Density-functional toolkit

Domain specific library for electronic structure calculations

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

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

Python library for real space quantum Monte Carlo

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

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

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

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