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

Abstract

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.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Inst. (PULSE); Stanford Univ., CA (United States)
  2. QC Ware Corporation, Palo Alto, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE
OSTI Identifier:
1856235
Alternate Identifier(s):
OSTI ID: 1843052
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 156; Journal Issue: 5; 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; correlation energy; electronic structure; coupled cluster singles and doubles model; coupled-cluster methods; electronic structure methods

Citation Formats

Hohenstein, Edward G., Fales, B. Scott, Parrish, Robert M., and Martínez, Todd J. Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes. United States: N. p., 2022. Web. doi:10.1063/5.0077770.
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Hohenstein, Edward G., Fales, B. Scott, Parrish, Robert M., & Martínez, Todd J. Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes. United States. https://doi.org/10.1063/5.0077770
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Hohenstein, Edward G., Fales, B. Scott, Parrish, Robert M., and Martínez, Todd J. Tue . "Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes". United States. https://doi.org/10.1063/5.0077770. https://www.osti.gov/servlets/purl/1856235.
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@article{osti_1856235,
title = {Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes},
author = {Hohenstein, Edward G. and Fales, B. Scott and Parrish, Robert M. and Martínez, Todd J.},
abstractNote = {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.},
doi = {10.1063/5.0077770},
journal = {Journal of Chemical Physics},
number = 5,
volume = 156,
place = {United States},
year = {Tue Feb 01 00:00:00 EST 2022},
month = {Tue Feb 01 00:00:00 EST 2022}
}
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An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations
journal, August 2006

  • Li, Shuhua; Shen, Jun; Li, Wei
  • The Journal of Chemical Physics, Vol. 125, Issue 7
  • DOI: 10.1063/1.2244566

Integral approximations for LCAO-SCF calculations
journal, October 1993

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