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Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest
Baihua Wu1, Xin He1, Jian Liu1
1Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
The Journal of Physical Chemistry Letters
|January 11, 2024
Summary
A new nonadiabatic field (NAF) method models quantum dynamics without traditional approximations. This trajectory-based approach accurately captures electronic and nuclear motion in coupled systems.
Area of Science:
- Quantum mechanics
- Chemical dynamics
- Physical chemistry
Background:
- Nonadiabatic transition dynamics are crucial for electron/hole transfer and photoactivated processes.
- Existing methods often rely on approximations like the Born-Oppenheimer or Ehrenfest approximations.
- A century-old phase space formulation by Ehrenfest provides a foundation for novel approaches.
Purpose of the Study:
- To introduce a novel trajectory-based nonadiabatic dynamics approach.
- To develop a method that avoids conventional approximations in nonadiabatic coupling regions.
- To provide a practical tool for simulating complex quantum dynamics.
Main Methods:
- A generalized exact coordinate-momentum phase space formulation of quantum mechanics.
- A novel trajectory-based approach termed nonadiabatic field (NAF).
- NAF incorporates nonadiabatic nuclear force terms into the equations of motion for independent trajectories.
Main Results:
- NAF successfully models systems where electronic states remain coupled.
- The approach accurately describes dynamics in the asymptotic region where electronic state coupling vanishes.
- Benchmark tests in gas and condensed phases validate the method's practicality.
Conclusions:
- The nonadiabatic field (NAF) approach offers a conceptually novel and practical method for simulating quantum dynamics.
- NAF accurately captures the correlation between electronic and nuclear motion in various systems.
- This method advances the study of nonadiabatic processes in chemistry and physics.
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