Accelerating Coupled Cluster Calculations with Nonlinear Dynamics and Shallow Machine Learning
Valay Agarawal,
Samrendra Roy,
Anish Chakraborty
et al.
Abstract: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… Show more
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