Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework

Documenti analoghi

• Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
  di: Pu, Zhichen, et al.
  Pubblicazione: (2025)
• Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks
  di: Xiaojie Wu, et al.
  Pubblicazione: (2025)
• Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
  di: Li, Rui, et al.
  Pubblicazione: (2024)
• Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
  di: Pu, Zhichen, et al.
  Pubblicazione: (2025)
• THEMol dataset: Torsion, Hessian, and Energy of Molecules
  di: Liang, Jiashu, et al.
  Pubblicazione: (2026)