非绝热量子流体力学中的Bohmion方法
The bohmion method in nonadiabatic quantum hydrodynamics
摘要：
本文从分子波函数的精确因式分解出发，给出了最近提出的玻密子方法在非绝热分子动力学中的数值实现结果。在量子流体力学的背景下，我们引入了一个正规化的核玻姆电位承认解决方案，包括一个训练的$δ$ -功能，提供了一个有限维的流体动力学流路的采样。波密子方法从其基本的变分结构中继承了所有的基本守恒定律，并捕获了电子退相干。在回顾了一般理论后，将该方法应用于著名的塔利模型，这里将其用作基准问题。在目前的研究情况下，我们表明，新的方法准确地再现电子退相干和核布居动力学。
英文摘要：
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum hydrodynamics, we introduce a regularized nuclear Bohm potential admitting solutions comprising a train of $δ$-functions which provide a finite-dimensional sampling of the hydrodynamic flow paths. The bohmion method inherits all the basic conservation laws from its underlying variational structure and captures electronic decoherence. After reviewing the general theory, the method is applied to the well-known Tully models, which are used here as benchmark problems. In the present case of study, we show that the new method accurately reproduces both electronic decoherence and nuclear population dynamics.
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