Quantum tunneling using entangled classical trajectories - art. no. 223202

In this Letter, we present a new method for simulating quantum processes in the context of classical molecular dynamics simulations. The approach is b ased on solving numerically the quantum Liouville equation in the Wigner re presentation using ensembles of classical trajectories. Quantum effects ari se in this formulation as a breakdown of the statistical independence of th e ensemble. New interaction forces between ensemble members are derived, wh ich require the trajectory ensemble representing the state to evolve as an entangled, unified whole. The method is applied to the simulation of quantu m tunneling in a one-dimensional model system, yielding excellent agreement with exact quantum calculations.