Tensor-Structured Coupled Cluster Theory

Roman Schutski; Jinmo Zhao; Thomas M. Henderson; Gustavo E. Scuseria

doi:10.1063/1.4996988

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arXiv · 1708.02674

Tensor-Structured Coupled Cluster Theory

Roman Schutski·Jinmo Zhao·Thomas M. Henderson·Gustavo E. Scuseria

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Abstract

We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and canonical polyadic decomposition. While the original theory scales as $O(N^6)$ with respect to the number of basis functions, we demonstrate numerically that we achieve sub-millihartree difference from the original theory with $O(N^4)$ scaling. This is accomplished by solving directly for the factors that decompose the cluster operator. The proposed scheme is quite general and can be easily extended to other many-body methods.

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Roman Schutski, Jinmo Zhao, Thomas M. Henderson, Gustavo E. Scuseria. 2017-08-08. Tensor-Structured Coupled Cluster Theory. https://doi.org/10.1063/1.4996988

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