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We develop a quartic-scaling implementation of coupled-cluster singles anddoubles based on low-rank tensor hypercontraction (THC) factorizations of boththe electron repulsion integrals (ERIs) and the doubles amplitudes. Thisextends our rank-reduced coupled-cluster method to incorporate higher-ordertensor factorizations. The THC factorization of the doubles amplitudes accountsfor most of the gain in computational efficiency as it is sufficient, inconjunction with a Cholesky decomposition of the ERIs, to reduce thecomputational complexity of most contributions to the CCSD amplitude equations.Further THC factorization of the ERIs reduces the complexity of certain termsarising from nested commutators between the doubles excitation operator and thetwo-electron operator. We implement this new algorithm using graphicalprocessing units (GPUs) and demonstrate that it enables CCSD calculations formolecules with 250 atoms and 2500 basis functions using a single computer node.Further, we show that the new method computes correlation energies withcomparable accuracy to the underlying RR-CCSD method.

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