\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian

Documents similaires

• Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO$_6^{8-}$ unit of BaTiO$_3$ Crystal: Photoemission Spectra and Ferroelectricity
  par: Sah, Mantu Kumar, et autres
  Publié: (2025)
• Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
  par: Abraham, Ethan, et autres
  Publié: (2025)
• Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions
  par: Mukherjee, Soumya, et autres
  Publié: (2024)
• Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
  par: Hait, Diptarka, et autres
  Publié: (2025)
• Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
  par: Tao, Zhen, et autres
  Publié: (2024)