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Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction
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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 to , with remarkably low error. Combined with a T 1-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation.
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