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DOE OSTI · 1470024

Tensor-structured coupled cluster theory

Schutski, Roman·Zhao, Jinmo·Henderson, Thomas M.·Scuseria, Gustavo E.
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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 the 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. Here, the proposed scheme is quite general and can be easily extended to other many-body methods.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYcatalysis (heterogeneous)defectsenergy storage (including batteries and capacitors)hydrogen and fuel cellsmaterials and chemistry by designmechanical behaviorsolar (photovoltaic)synthesis (novel materials)

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Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., Scuseria, Gustavo E.. 2017-11-14. Tensor-structured coupled cluster theory. https://doi.org/10.1063/1.4996988

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