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Title: Tensor-structured coupled cluster theory

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4996988· OSTI ID:1470024
ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Rice Univ., Houston, TX (United States)
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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.

Research Organization:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0012575
OSTI ID:
1470024
Alternate ID(s):
OSTI ID: 1420595
Journal Information:
Journal of Chemical Physics, Vol. 147, 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; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 45 works
Citation information provided by
Web of Science

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Cited By (8)

Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions journal April 2019
Pre-processing the nuclear many-body problem: Importance truncation versus tensor factorization techniques journal June 2019
Pre-processing the nuclear many-body problem: Importance truncation versus tensor factorization techniques text January 2019
Implementation of the full CCSDT electronic structure model with tensor decompositions text January 2019
Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations journal April 2019
Energy of fermionic ground states with low-entanglement single-reference expansions, and tensor-based strong-coupling extensions of the coupled-cluster method journal January 2020
Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles journal October 2019
Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbation Theory journal November 2019

Figures / Tables (8)

FIG. 1(p. 7)figure FIG. 1
Table-I(p. 7)table Table-I
Table II(p. 9)table Table II
FIG. 2(p. 10)figure FIG. 2
FIG. 3(p. 10)figure FIG. 3
FIG. 4(p. 10)figure FIG. 4
FIG. 5(p. 10)figure FIG. 5
FIG. 6(p. 11)figure FIG. 6

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