title: Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2.
abstract: The second-order approximate coupled cluster singles and doubles method (CC2) is a valuable tool in electronic structure theory. Although the density fitting approximation has been successful in extending CC2 to larger molecules, it cannot address the steep O(N(5)) scaling with the number of basis functions, N. Here, we introduce the tensor hypercontraction (THC) approximation to CC2 (THC-CC2), which reduces the scaling to O(N(4)) and the storage requirements to O(N(2)). We present an algorithm to efficiently evaluate the THC-CC2 correlation energy and demonstrate its quartic scaling. This implementation of THC-CC2 uses a grid-based least-squares THC (LS-THC) approximation to the density-fitted electron repulsion integrals. The accuracy of the CC2 correlation energy under these approximations is shown to be suitable for most practical applications.
authors.affiliation: Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA.
authors.forename: Edward G
authors.initials: EG
authors.lastname: Hohenstein
authors.forename: Sara I L
authors.initials: SI
authors.lastname: Kokkila
authors.forename: Robert M
authors.initials: RM
authors.lastname: Parrish
authors.forename: Todd J
authors.initials: TJ
authors.lastname: Martínez