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耗散量子相空间动力学的轨迹方法:在势垒散射中的应用。

Trajectory approach to dissipative quantum phase space dynamics: Application to barrier scattering.

作者信息

Hughes Keith H, Wyatt Robert E

机构信息

Institute of Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712, USA.

出版信息

J Chem Phys. 2004 Mar 1;120(9):4089-97. doi: 10.1063/1.1643897.

Abstract

The Caldeira-Leggett master equation, expressed in Lindblad form, has been used in the numerical study of the effect of a thermal environment on the dynamics of the scattering of a wave packet from a repulsive Eckart barrier. The dynamics are studied in terms of phase space trajectories associated with the distribution function, W(q,p,t). The equations of motion for the trajectories include quantum terms that introduce nonlocality into the motion, which imply that an ensemble of correlated trajectories needs to be propagated. However, use of the derivative propagation method (DPM) allows each trajectory to be propagated individually. This is achieved by deriving equations of motion for the partial derivatives of W(q,p,t) that appear in the master equation. The effects of dissipation on the trajectories are studied and results are shown for the transmission probability. On short time scales, decoherence is demonstrated by a swelling of trajectories into momentum space. For a nondissipative system, a comparison is made of the DPM with the "exact" transmission probability calculated from a fixed grid calculation.

摘要

以林德布拉德形式表示的卡尔德雷拉 - 莱格特主方程已用于数值研究热环境对波包从排斥性埃卡特势垒散射动力学的影响。动力学是根据与分布函数(W(q,p,t))相关的相空间轨迹来研究的。轨迹的运动方程包含将非局域性引入运动的量子项,这意味着需要传播一组相关轨迹。然而,使用导数传播方法(DPM)可以单独传播每条轨迹。这是通过推导主方程中出现的(W(q,p,t))的偏导数的运动方程来实现的。研究了耗散对轨迹的影响,并给出了传输概率的结果。在短时间尺度上,轨迹向动量空间的扩展证明了退相干。对于无耗散系统,将DPM与通过固定网格计算得到的“精确”传输概率进行了比较。

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