Entangled trajectory molecular dynamics in multidimensional systems: two-dimensional quantum tunneling through the Eckart barrier.
Entangled trajectory molecular dynamics in multidimensional systems: two-dimensional quantum tunneling through the Eckart barrier.
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DOI：
10.1063/1.4736559
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发表时间：
2012-07
期刊：
影响因子：
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通讯作者：
Lifei Wang;C. Martens;Yujun Zheng
中科院分区：
文献类型：
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作者：
Lifei Wang;C. Martens;Yujun Zheng
本文将纠缠轨迹分子动力学（ETMD）方法推广到多维系统。采用了维格纳函数的演化方程的积分微分形式，允许不以多项式表示的一般势被处理。作为实例，将该方法应用于二维Eckart势垒散射模型。ETMD的结果与量子流体力学和精确量子模拟相吻合。通过相空间中量子轨迹与经典轨迹的比较，对量子隧穿现象进行了生动的解释。
In this paper, we extend the entangled trajectory molecular dynamics (ETMD) method to multidimensional systems. The integrodifferential form of the evolution equation for the Wigner function is employed, allowing general potentials not represented as a polynomial to be treated. As the example, the method is applied to a two-dimensional model of scattering from an Eckart barrier. The results of ETMD are in good agreement with quantum hydrodynamics and exact quantum simulations. By comparing the quantum and classical trajectory in phase space, the quantum tunneling phenomenon is interpreted vividly.