Quantum Trajectory Approach to Molecular Dynamics Simulation with Surface Hopping. (arXiv:1207.4298v1 [physics.chem-ph])

Quantum Trajectory Approach to Molecular Dynamics Simulation with Surface Hopping. (arXiv:1207.4298v1 [physics.chem-ph]):
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.


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