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首页> 外文期刊>The Journal of Chemical Physics >Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics [Review]
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Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics [Review]

机译：连续表面切换：非绝热动力学的一种改进的时变自洽场方法[综述]

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摘要

We present a new semiclassical method for electronically nonadiabatic collisions. The method is a variant of the time-dependent self-consistent-field method and is called continuous surface switching. The algorithm involves a self-consistent potential trajectory surface switching approach that is designed to combine the advantages of the trajectory surface hopping approach and the Ehrenfest classical path self-consistent potential approach without their relative disadvantages. Viewed from the self-consistent perspective, it corresponds to "on-the-fly histogramming" of the Ehrenfest method by a natural decay of mixing; viewed from the surface hopping perspective, it corresponds to replacing discontinuous surface hops by continuous surface switching. In this article we present the method and illustrate it for three multidimensional cases. Accurate quantum mechanical scattering calculations are carried out for these three cases by a linear algebraic variational method, and the accurate values of reactive probabilities, quenching probabilities, and moments of final vibrational and rotational distributions are compared to the results of continuous surface switching, the trajectory surface hopping method in two representations, the time-dependent self-consistent-field method, and the Miller-Meyer classical electron method to place the results of the semiclassical methods in perspective. (C) 2000 American Institute of Physics. [S0021-9606(00)00822-9]. [References: 107]
机译：我们为电子非绝热碰撞提出了一种新的半经典方法。该方法是与时间有关的自洽场方法的一种变体，称为连续表面切换。该算法涉及一种自洽电位轨迹表面切换方法，该方法旨在结合轨迹曲面跳跃方法和Ehrenfest经典路径自洽电位方法的优点而没有它们的相对缺点。从自洽的角度来看，它通过混合的自然衰减对应于埃伦菲斯特方法的“动态直方图”。从表面跳变的角度来看，它相当于通过连续的表面切换来代替不连续的表面跳变。在本文中，我们介绍了该方法并针对三种多维情况进行了说明。通过线性代数变分方法对这三种情况进行了精确的量子机械散射计算，并将反应概率，淬灭概率以及最终振动和旋转分布的矩的精确值与连续表面切换的结果，轨迹进行了比较。表面跳变方法有两种表示形式，分别是时间相关的自洽场方法和Miller-Meyer经典电子方法，以便将半经典方法的结果放在透视图中。 （C）2000美国物理研究所。 [S0021-9606（00）00822-9]。 [参考：107]

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