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Qmcpack ⭐ 273

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

The Ghent Quantum Chemistry Package for electronic structure calculations

An open-source library for reduced-density matrix-based analysis and computation

Transfrormation between Cartesian coordinates and redundant internal coordinates

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

Augmented Plane Waves (both APW and LAPW), band structure computation

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

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