arXiv:1305.4802 · The Journal of Chemical Physics

The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling

Neil Shenvi, Helen van Aggelen, Yang Yang, Weitao Yang, Christine A. Schwerdtfeger, David A. Mazziotti

Published Aug 5, 2013• 24 citations

Abstract

Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).

DOI: 10.1063/1.4817184

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