Quantum Trajectory Approach to Molecular Dynamics Simulation with Surface Hopping

In this work we propose a quantum trajectory approach to the powerful molecular dynamics simulation with surface hopping, from an insight that an effective ＂observation＂ is actually implied in the simulation through tracking the forces experienced, just like checking the meter＇s result in quantum measurement process. This treatment can build the nonadiabatic surface hopping on a physical foundation, instead of the usual fictitious and conceptually inconsistent hopping algorithms. The effects and advantages of the proposed scheme are preliminarily illustrated by a two-surface model system.