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This study introduces a new method for modeling conical intersection dynamics using random-gauge local diabatic representation. This approach enables exact simulations directly from electronic structure computations, advancing nonadiabatic quantum dynamics research.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Chemical dynamics

Background:

  • Ab initio modeling of conical intersection wave packet dynamics is vital for understanding photochemical, photophysical, and biological processes.
  • Adiabatic electronic states from computations have random phases, hindering direct use in nonadiabatic simulations.

Purpose of the Study:

  • To develop a method for exact ab initio modeling of conical intersection dynamics.
  • To enable direct use of adiabatic electronic states in nonadiabatic wave packet simulations.

Main Methods:

  • Developed a random-gauge local diabatic representation.
  • Applied the method to the two-dimensional Shin-Metiu model with and without magnetic fields.

Main Results:

  • The random-gauge local diabatic representation allows exact modeling of conical intersection dynamics.
  • Demonstrated utility with an ab initio simulation of the Shin-Metiu model.

Conclusions:

  • This work provides a straightforward approach to integrate electronic structure computations into nonadiabatic quantum dynamics.
  • Paves the way for accurate ab initio modeling of complex conical intersection dynamics.