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arXiv 2005.01631math.DS
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随机动力系统慢变量的一个弱刻画

A weak characterization of slow variables in stochastic dynamical systems

Andreas Bittracher, Christof Schütte

摘要:

我们提出了一个新的刻画慢变量的连续马尔可夫过程,可证明保持慢的时间尺度。这些慢变量在分子动力学应用中被称为反应坐标,它们在系统分析和粗粒化中起着关键作用。这些慢变量的定义特征是它们参数化所谓的过渡流形,即特定密度函数空间中的低维流形,随着系统快变量的逐步平衡而出现。该流形的存在以前被预测为某些类别的亚稳态和慢-快系统。然而,在原来的工作中,存在的歧管铰链系统的转移密度函数的逐点收敛向it. We表明,在这项工作中,平均收敛相对于系统的固定措施是足够的,以产生反应坐标具有相同的关键素质。这使得人们能够准确地预测旧理论不适用或会给出过于悲观结果的系统中的时间尺度保留。此外,新的表征仍然是建设性的,因为它允许一个良好的慢变量的算法识别。通过一个亚稳小系统验证了改进的表征、误差预测和变量构造。

英文摘要:

We present a novel characterization of slow variables for continuous Markov processes that provably preserve the slow timescales. These slow variables are known as reaction coordinates in molecular dynamical applications, where they play a key role in system analysis and coarse graining. The defining characteristics of these slow variables is that they parametrize a so-called transition manifold, a low-dimensional manifold in a certain density function space that emerges with progressive equilibration of the system's fast variables. The existence of said manifold was previously predicted for certain classes of metastable and slow-fast systems. However, in the original work, the existence of the manifold hinges on the pointwise convergence of the system's transition density functions towards it. We show in this work that a convergence in average with respect to the system's stationary measure is sufficient to yield reaction coordinates with the same key qualities. This allows one to accurately predict the timescale preservation in systems where the old theory is not applicable or would give overly pessimistic results. Moreover, the new characterization is still constructive, in that it allows for the algorithmic identification of a good slow variable. The improved characterization, the error prediction and the variable construction are demonstrated by a small metastable system.

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