The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.
Journal Article (Journal Article)
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).
Full Text
Duke Authors
Cited Authors
- Shenvi, N; van Aggelen, H; Yang, Y; Yang, W; Schwerdtfeger, C; Mazziotti, D
Published Date
- August 2013
Published In
Volume / Issue
- 139 / 5
Start / End Page
- 054110 -
PubMed ID
- 23927246
Electronic International Standard Serial Number (EISSN)
- 1089-7690
International Standard Serial Number (ISSN)
- 0021-9606
Digital Object Identifier (DOI)
- 10.1063/1.4817184
Language
- eng