Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes

Hohenstein, Edward G.; Fales, B. Scott; Parrish, Robert M.; Martínez, Todd J.

doi:10.1063/5.0077770

Title: Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes

Journal Article · 31 January 2022 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0077770 · OSTI ID:1856235

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SLAC National Accelerator Lab., Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Inst. (PULSE); Stanford Univ., CA (United States)
QC Ware Corporation, Palo Alto, CA (United States)

In this work, we develop a quartic-scaling implementation of coupled-cluster singles and doubles (CCSD) based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our rank-reduced (RR) coupled-cluster method to incorporate higher-order tensor factorizations. The THC factorization of the doubles amplitudes accounts for most of the gain in computational efficiency as it is sufficient, in conjunction with a Cholesky decomposition of the ERIs, to reduce the computational complexity of most contributions to the CCSD amplitude equations. Further THC factorization of the ERIs reduces the complexity of certain terms arising from nested commutators between the doubles excitation operator and the two-electron operator. We implement this new algorithm using graphical processing units and demonstrate that it enables CCSD calculations for molecules with 250 atoms and 2500 basis functions using a single computer node. Furthermore, we show that the new method computes correlation energies with comparable accuracy to the underlying RR-CCSD method.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1856235

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 156; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles Hohenstein, Edward G.; Zhao, Yao; Parrish, Robert M. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5121867	journal	October 2019
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Fast periodic Gaussian density fitting by range separation Ye, Hong-Zhou; Berkelbach, Timothy C. The Journal of Chemical Physics, Vol. 154, Issue 13 https://doi.org/10.1063/5.0046617	journal	April 2021
GPU acceleration of rank-reduced coupled-cluster singles and doubles Hohenstein, Edward G.; Martínez, Todd J. The Journal of Chemical Physics, Vol. 155, Issue 18 https://doi.org/10.1063/5.0063467	journal	November 2021
Quintic-scaling rank-reduced coupled cluster theory with single and double excitations Lesiuk, Michal The Journal of Chemical Physics https://doi.org/10.1063/5.0071916	journal	January 2022
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