Quantum Trajectory Mean-Field Method Extended for Simulating Laser Field-Induced Nonadiabatic Dynamics

Precise control of chemical reactions using tailored laser pulses represents a frontier in modern chemistry. However, an accurate description of the molecular dynamics induced by laser fields remains a central challenge for the mixed quantum-classical (MQC) methods. In this study, the quantum trajectory mean-field method (QTMF), which self-consistently treats coherence evolution and decoherence through feedback interaction with nuclear motion, has been extended to simulate electron-nuclear dynamics triggered by a laser field (QTMF-LF). The LiH molecule was taken as a representative system, and its dynamics under the influence of short UV and long IR pulses were simulated with the extended QTMF-LF method. The time evolution of electronic population transfer and the variation of molecular dipole moment over time were all successfully captured by the extended QTMF-LF simulations, and the results are in close agreement with those derived from grid-based quantum dynamics simulations. This demonstrates that the extended QTMF-LF method can reliably simulate laser-controlled molecular dynamics.