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Phys Chem Chem Phys. 2009 Mar 14;11(10):1588-94. doi: 10.1039/b811509e. Epub 2009 Jan 19.

Quantum tunneling dynamics using entangled trajectories: general potentials.

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1
School of Physics, Shandong University, Jinan, 250100, China.

Abstract

In this paper, we develop the formalism of entangled trajectory molecular dynamics (ETMD), introduced by Donoso and Martens [Phys. Rev. Lett. 2001, 87, 223202] in a form applicable to the treatment of general (i.e., nonpolynomial) potentials. We formulate our approach directly in terms of the integrodifferential equation obeyed by the Wigner function, without assuming a Taylor series expansion of the potential in powers of the coordinate. This alternative formalism has distinct advantages for propagating distribution functions represented by finite trajectory ensembles and for nonpolynomial potentials. We use a numerical implementation of the new approach to calculate the reaction probabilities for three model systems: the cubic polynomial potential, symmetric Eckart barrier and asymmetric Eckart barrier. Our results are in excellent agreement with the results of exact quantum calculation.

PMID:
19240936
DOI:
10.1039/b811509e
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