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Title: Tensor-structured coupled cluster theory

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(N6) with respect to the number of basis functions, we demonstrate numerically that we achieve sub-millihartree difference from the original theory with O(N4) 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.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Rice Univ., Houston, TX (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1470024
Alternate Identifier(s):
OSTI ID: 1420595
Grant/Contract Number:  
SC0012575
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 18; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., and Scuseria, Gustavo E.. Tensor-structured coupled cluster theory. United States: N. p., 2017. Web. doi:10.1063/1.4996988.
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Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., & Scuseria, Gustavo E.. Tensor-structured coupled cluster theory. United States. https://doi.org/10.1063/1.4996988
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Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., and Scuseria, Gustavo E.. Tue . "Tensor-structured coupled cluster theory". United States. https://doi.org/10.1063/1.4996988. https://www.osti.gov/servlets/purl/1470024.
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@article{osti_1470024,
title = {Tensor-structured coupled cluster theory},
author = {Schutski, Roman and Zhao, Jinmo and Henderson, Thomas M. and Scuseria, Gustavo E.},
abstractNote = {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(N6) with respect to the number of basis functions, we demonstrate numerically that we achieve sub-millihartree difference from the original theory with O(N4) 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.},
doi = {10.1063/1.4996988},
journal = {Journal of Chemical Physics},
number = 18,
volume = 147,
place = {United States},
year = {2017},
month = {11}
}
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https://doi.org/10.1063/1.4996988
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Cited by: 42 works
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Figures / Tables:

FIG. 1 FIG. 1: Performance metric ρs(τ) for various THC decomposition algorithms. (Top) rTHC = 2. (Bottom) rTHC = 3.
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    Works referencing / citing this record:

    Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions
    journal, April 2019

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    • The Journal of Chemical Physics, Vol. 150, Issue 16
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    Pre-processing the nuclear many-body problem: Importance truncation versus tensor factorization techniques
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    Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations
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    • Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.
    • The Journal of Chemical Physics, Vol. 150, Issue 14
    • DOI: 10.1063/1.5085314

    Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles
    journal, October 2019

    • Hohenstein, Edward G.; Zhao, Yao; Parrish, Robert M.
    • The Journal of Chemical Physics, Vol. 151, Issue 16
    • DOI: 10.1063/1.5121867
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