TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics

Documenti analoghi

• 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)
• GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
  di: Zhou, Zehao, et al.
  Pubblicazione: (2026)
• Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields
  di: Han, Jiayue, et al.
  Pubblicazione: (2026)
• Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
  di: Pu, Zhichen, et al.
  Pubblicazione: (2025)
• Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
  di: Martinka, Jakub, et al.
  Pubblicazione: (2025)