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Nonadiabatic Dynamics with Coupled Trajectories.

Carlotta Pieroni1,2, Federica Agostini1

  • 1CNRS, Institut de Chimie Physique UMR8000, Université Paris-Saclay, 91405 Orsay, France.

Journal of Chemical Theory and Computation
|September 10, 2021
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Summary
This summary is machine-generated.

New coupled-trajectory schemes accurately simulate molecular dynamics, capturing quantum effects like decoherence and nonadiabatic interferences for improved excited-state process modeling.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Dynamics

Background:

  • Simulating excited-state processes requires accurate modeling of quantum effects.
  • Decoherence, coherence revival, and nonadiabatic interferences are crucial for long-time dynamics.
  • Existing independent-trajectory schemes may not fully capture these complex phenomena.

Purpose of the Study:

  • To introduce novel coupled-trajectory schemes for molecular dynamics simulations.
  • To enhance the capture of decoherence, coherence revival, and nonadiabatic interferences.
  • To compare the performance of new schemes against independent-trajectory methods.

Main Methods:

  • Utilizing the exact factorization of the electron-nuclear wave function.
  • Incorporating concepts from various surface-hopping schemes.
  • Developing and testing new coupled-trajectory algorithms.

Main Results:

  • The proposed coupled-trajectory schemes effectively capture decoherence effects and nonadiabatic interferences.
  • These new methods demonstrate improved accuracy in simulating long-time molecular dynamics.
  • Performance was validated against the exact solution of the time-dependent Schrödinger equation.

Conclusions:

  • Coupled-trajectory schemes offer a more robust framework for excited-state dynamics.
  • The developed algorithms provide a reliable tool for studying quantum phenomena in molecular systems.
  • This work advances the accuracy and scope of molecular dynamics simulations.