论文标题
通过非线性动力学和浅机器学习加速耦合群集计算
Accelerating Coupled Cluster Calculations with Nonlinear Dynamics and Shallow Machine Learning
论文作者
论文摘要
已经分析了与耦合群集理论的迭代方案的时间序列相关的动力学。相空间分析表明存在一些重要的簇幅度,主要涉及价值激发,这些振动决定了动力学,而所有其他振幅则被奴役。从几次初始迭代开始建立群集振幅之间的相互关系,采用多项式内核脊回归模型进行了监督的机器学习方案,用来以主幅度来表达每个奴役的变量。随后的耦合群集迭代仅限于减小的维度,仅确定这些重要的激发,并且通过已经建立的功能映射确定奴役的变量。我们将证明我们的方案会导致计算时间大幅减少,而无需牺牲准确性。
The dynamics associated with the time series of the iteration scheme of coupled cluster theory has been analysed. The phase space analysis indicates the presence of a few significant cluster amplitudes, mostly involving valence excitations, which dictate the dynamics, while all other amplitudes are enslaved. Starting with a few initial iterations to establish the inter-relationship among the cluster amplitudes, a supervised Machine Learning scheme with polynomial Kernel Ridge Regression model has been employed to express each of the enslaved variables uniquely in terms of the master amplitudes. The subsequent coupled cluster iterations are restricted to a reduced dimension only to determine those significant excitations, and the enslaved variables are determined through the already established functional mapping. We will show that our scheme leads to tremendous reduction in computational time without sacrificing the accuracy.