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Title: Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N{sup 6}) to O(N{sup 5}), with remarkably low error. Combined with a T{sub 1}-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation.
Authors:
;  [1] ; ; ;  [2]
  1. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)
  2. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)
Publication Date:
OSTI Identifier:
22252841
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DECOMPOSITION; DENSITY; ELECTRONS; HAMILTONIANS; INTEGRALS; LEAST SQUARE FIT; PARTICLES; TENSORS