由多个破裂时间分布重建potential energy剖面
Reconstruction of potential energy profiles from multiple rupture time distributions
摘要：
我们探讨的数学和数值方面重建的势能曲线的分子键从其断裂时间分布。虽然可靠的重建的总属性，如高度和宽度的能量障碍，可以很容易地从一个单一的第一次通过时间（FPT）的分布提取，重建的精细结构是病态的。更仔细的分析表明，存在最佳的键电位振幅（由有效的Peclet数表示）和初始键配置，产生最有效的数值重建简单的潜力。此外，我们表明，重建更复杂的潜力，包含多个最小值，可以同时使用两个或多个测量FPT分布，在不同的物理条件下获得。例如，通过以已知量改变有效势能面，额外测量的FPT分布改善了重建。我们证明了重建潜力与多个极小值的可能性，激励启发式经验规则优化重建，并讨论进一步的应用和扩展。
英文摘要：
We explore the mathematical and numerical aspects of reconstructing a potential energy profile of a molecular bond from its rupture time distribution. While reliable reconstruction of gross attributes, such as the height and the width of an energy barrier, can be easily extracted from a single first passage time (FPT) distribution, the reconstruction of finer structure is ill-conditioned. More careful analysis shows the existence of optimal bond potential amplitudes (represented by an effective Peclet number) and initial bond configurations that yield the most efficient numerical reconstruction of simple potentials. Furthermore, we show that reconstruction of more complex potentials containing multiple minima can be achieved by simultaneously using two or more measured FPT distributions, obtained under different physical conditions. For example, by changing the effective potential energy surface by known amounts, additional measured FPT distributions improve the reconstruction. We demonstrate the possibility of reconstructing potentials with multiple minima, motivate heuristic rules-of-thumb for optimizing the reconstruction, and discuss further applications and extensions.
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