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Branching Corrected Mean Field Method for Nonadiabatic Dynamics.

Jiabo Xu1, Linjun Wang1

  • 1Center for Chemistry of Novel & High-Performance Materials, and Department of Chemistry, Zhejiang University, Hangzhou 310027, China.

The Journal of Physical Chemistry Letters
|September 17, 2020
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The Ehrenfest mean field (EMF) approximation fails for nonadiabatic dynamics due to trajectory branching. Branching corrected mean field (BCMF) methods accurately simulate quantum dynamics by addressing this branching.

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Area of Science:

  • Quantum Chemistry
  • Chemical Dynamics
  • Computational Chemistry

Background:

  • Nonadiabatic dynamics simulations often employ trajectory-based methods.
  • The traditional Ehrenfest mean field (EMF) approximation encounters significant challenges due to trajectory branching.
  • Trajectory branching occurs when nuclear wave packets reflect on some potential energy surfaces but not others.

Purpose of the Study:

  • To develop improved methods for simulating nonadiabatic dynamics.
  • To address the breakdown of the Ehrenfest mean field approximation in systems with trajectory branching.
  • To introduce and validate the branching corrected mean field (BCMF) methods.

Main Methods:

  • Proposed two versions of the branching corrected mean field (BCMF) method.
  • BCMF stochastically selects trajectories or splits them based on branching events.
  • Evaluated BCMF performance on six standard model systems and 200 diverse scattering models.

Main Results:

  • BCMF significantly enhances the accuracy of nonadiabatic dynamics simulations.
  • BCMF maintains the high computational efficiency of the traditional EMF method.
  • BCMF closely reproduces exact quantum dynamics across all tested systems.

Conclusions:

  • Branching correction is crucial for accurate nonadiabatic dynamics simulations.
  • BCMF offers a robust and efficient approach for general nonadiabatic systems.
  • The proposed BCMF methods overcome limitations of the standard EMF approximation.