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Quantum Trajectory Mean-Field Method Extended for Simulating Laser Field-Induced Nonadiabatic Dynamics
Bin-Bin Xie1, Chun-Xia Cai1, Bo-Wen Yin2
1Hangzhou Institute of Advanced Studies, Zhejiang Normal University, 1108 Gengwen Road, Hangzhou 311231, Zhejiang, P. R. China.
The Journal of Physical Chemistry Letters
|June 28, 2026
Summary
Scientists developed a new laser-field method (QTMF-LF) to accurately simulate molecular dynamics. This quantum trajectory mean-field approach reliably captures electron-nuclear motion for laser-controlled chemical reactions.
Area of Science:
- Chemical Physics
- Quantum Dynamics
- Laser Chemistry
Background:
- Precise control of chemical reactions with tailored laser pulses is a key area in chemistry.
- Mixed quantum-classical (MQC) methods face challenges in accurately describing laser-induced molecular dynamics.
Purpose of the Study:
- To extend the quantum trajectory mean-field (QTMF) method to simulate laser-driven electron-nuclear dynamics.
- To develop a reliable computational method for laser-controlled chemical reactions.
Main Methods:
- The quantum trajectory mean-field method (QTMF) was extended to handle laser fields (QTMF-LF).
- QTMF-LF self-consistently treats coherence, decoherence, and nuclear motion feedback.
- Simulations were performed on the LiH molecule using UV and IR laser pulses.
Main Results:
- The extended QTMF-LF method successfully simulated electron-nuclear dynamics for LiH under laser influence.
- Time evolution of electronic population transfer and molecular dipole moment variations were accurately captured.
- Results closely matched those from grid-based quantum dynamics simulations.
Conclusions:
- The extended QTMF-LF method provides a reliable approach for simulating laser-controlled molecular dynamics.
- This method advances the capability to model and predict outcomes of laser-driven chemical reactions.
- QTMF-LF offers a promising tool for exploring quantum dynamics in laser-controlled chemistry.
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