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Exact factorization of the photon-electron-nuclear wavefunction: Formulation and coupled-trajectory dynamics.

Eduarda Sangiogo Gil1,2, David Lauvergnat1, Federica Agostini1

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This study introduces a new quantum mechanical approach for electron-nuclear systems under strong light. The coupled-trajectory mixed quantum-classical (CTMQC) algorithm shows improved accuracy over other methods.

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Area of Science:

  • Quantum mechanics
  • Strong light-matter interactions
  • Computational chemistry

Background:

  • Electron-nuclear dynamics are crucial in many chemical and physical processes.
  • Simulating these dynamics accurately, especially under strong light, is computationally challenging.
  • Existing methods often struggle with the coupled quantum nature of these systems.

Purpose of the Study:

  • To develop and apply a quantum mechanical formalism for coupled electron-nuclear dynamics.
  • To investigate nonadiabatic dynamics and spontaneous emission in strong light-matter coupling regimes.
  • To assess the performance of the coupled-trajectory mixed quantum-classical (CTMQC) algorithm.

Main Methods:

  • Employed the exact-factorization formalism for multi-component wavefunctions.
  • Factored the wavefunction into conditional electronic and marginal photon-nuclear amplitudes.
  • Applied the coupled-trajectory mixed quantum-classical (CTMQC) algorithm for trajectory-based simulations.
  • Treated photonic and nuclear degrees of freedom classically.

Main Results:

  • Demonstrated a method for studying coupled photon-electron-nuclear dynamics.
  • Identified limitations in current CTMQC approximations.
  • CTMQC simulations showed higher prediction quality compared to multi-trajectory Ehrenfest and Tully surface hopping algorithms.

Conclusions:

  • The exact-factorization approach combined with CTMQC offers a robust framework for strong light-matter interactions.
  • CTMQC provides a more accurate description of electron-nuclear dynamics than alternative trajectory-based methods.
  • Further refinement of CTMQC approximations is warranted for complex systems.