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Phys Rev Lett. 2001 Nov 26;87(22):223202. Epub 2001 Nov 8.

Quantum tunneling using entangled classical trajectories.

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  • 1Department of Chemistry, University of California-Irvine, Irvine, California 92697-2025, USA.


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

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