Quantum Trajectory Approach to Molecular Dynamics Simulation with Surface Hopping

TL;DR

This paper introduces a quantum trajectory approach to molecular dynamics with surface hopping, providing a dynamical foundation that aligns quantum measurement concepts with classical-like atom trajectories, improving upon traditional algorithms.

Contribution

It proposes a novel quantum trajectory framework for surface hopping in MD simulations, replacing artificial algorithms with a physically motivated, measurement-inspired method.

Findings

Demonstrated on a two-surface model system

Shows potential for more consistent nonadiabatic dynamics

Preliminary results suggest improved theoretical foundation

Abstract

The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic state. In this work we propose a quantum trajectory approach to the MD simulation with surface hopping, from an insight that an effective "observation" is actually implied in theMDsimulation through tracking the forces experienced, just like checking the meter's result in the quantum measurement process. This treatment can build the nonadiabatic surface hopping on a dynamical foundation, instead of the usual artificial and conceptually inconsistent hopping algorithms. The effects and advantages of the proposed scheme are preliminarily illustrated by a two-surface model system.