https://github.com/QMCPACK/qmcpack

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

c-plus-plus cuda electronic-structure gpu high-performance-computing hpc mpi oneapi quantum-chemistry quantum-monte-carlo rocm

Last synced: 26 Mar 2025