Quantum tunneling dynamics using entangled trajectories: general potentials.
Quantum tunneling dynamics using entangled trajectories: general potentials.
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DOI：
10.1039/b811509e
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发表时间：
2009-02
期刊：
影响因子：
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通讯作者：
Ashuai Wang;Yujun Zheng;C. Martens;W. Ren
中科院分区：
文献类型：
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作者：
Ashuai Wang;Yujun Zheng;C. Martens;W. Ren
在本文中，我们发展的纠缠轨道分子动力学（ETMD），介绍了Donoso和Martens [物理学评论Lett。2001，87，223202]以适用于一般（即，非多项式）势。我们制定我们的方法直接在积分微分方程服从的维格纳函数，而不假设泰勒级数展开的潜在的权力的坐标。这种替代形式主义传播分布函数表示的有限轨迹合奏和非多项式潜力有明显的优势。我们使用一个数值实现的新方法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。我们的结果与精确量子计算的结果非常一致。
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.