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Quantum tunneling dynamics using entangled trajectories: general potentials

机译:使用纠缠轨迹的量子隧穿动力学:一般势

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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.
机译:在本文中,我们开发了由Donoso和Martens [Phys。牧师[2001,87,223202]的形式适用于一般(即非多项式)电势的处理。我们直接根据Wigner函数服从的积分微分方程式来制定我们的方法,而无需假设以幂为单位的势的泰勒级数展开。对于传播由有限轨迹集合表示的分布函数和非多项式势,这种替代形式主义具有明显的优势。我们使用新方法的数值实现来计算三个模型系统的反应概率:三次多项式势,对称Eckart势垒和非对称Eckart势垒。我们的结果与精确的量子计算结果非常吻合。

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