Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF

Ähnliche Einträge

• Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
  von: Zhang, Xing, et al.
  Veröffentlicht: (2022)
• Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
  von: Li, Chenghan, et al.
  Veröffentlicht: (2024)
• Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
  von: Li, Rui, et al.
  Veröffentlicht: (2024)
• Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
  von: Pu, Zhichen, et al.
  Veröffentlicht: (2025)
• Quantum chemistry, classical heuristics, and quantum advantage
  von: Chan, Garnet Kin-Lic
  Veröffentlicht: (2024)