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Quantum Dynamics from Classical Trajectories.

Rafael S Mattos1, Saikat Mukherjee1,2, Mario Barbatti1,3

  • 1Aix Marseille University, CNRS, ICR, 13397 Marseille, France.

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|September 5, 2024
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Summary
This summary is machine-generated.

Quantum dynamics from classical trajectories (QDCT) recovers quantum wavepacket information from surface hopping simulations. This method enhances accuracy and corrects decoherence without additional computational cost.

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Molecular Modeling

Background:

  • Nonadiabatic molecular dynamics are crucial for understanding molecular system time evolution.
  • Trajectory surface hopping is a common method but often neglects nuclear quantum effects, leading to inaccuracies.
  • Existing methods vary in accuracy and computational expense.

Purpose of the Study:

  • Introduce Quantum Dynamics from Classical Trajectories (QDCT), a novel protocol.
  • Enable recovery of the quantum wavepacket from classical trajectories generated by surface hopping.
  • Demonstrate QDCT's ability to improve accuracy and correct decoherence in simulations.

Main Methods:

  • Developed the Quantum Dynamics from Classical Trajectories (QDCT) protocol.
  • Applied QDCT to postprocess precomputed surface hopping trajectories.
  • Utilized multiple spawning level calculations for trajectory generation.

Main Results:

  • QDCT successfully recovers quantum wavepacket information from classical trajectories.
  • Demonstrated improved accuracy in molecular dynamics simulations.
  • Showcased correction of decoherence effects and enhanced confidence in surface hopping results.

Conclusions:

  • QDCT offers a computationally inexpensive way to improve the accuracy of nonadiabatic molecular dynamics.
  • The protocol can diagnose issues and increase reliability in surface hopping simulations.
  • QDCT provides a valuable tool for studying quantum effects in molecular systems.