PyNQS

PyNQS: Neural-Network Quantum States for Quantum Chemistry (based on PyTorch)

Theory and Implementation

• VMC
  • Theory of VMC in quantum chemistry
  • Local energy & Gradient
• Symmetry
  • Constraints Fock space → FCI space
  • Exclude partial dets
• Ansätze
  • RBM
  • Transformer
  • MPS-RNN
  • Mix-Ansatz
• CI
  • Representation of dets
  • CI-NQS

Tutorials

• Optim
  • opt-params
• Sample
  • eloc-param
  • sample-param