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Title: Low-rank factorization of electron integral tensors and its application in electronic structure theory

In this paper, we apply reverse Cuthill-McKee (RCM) algorithm to transform two-electron integral tensors to their block diagonal forms. By further applying Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates low-rank factorizations of high-dimensional tensor contractions in post-Hartree-Fock calculations. Finally, we discuss the second-order Møller-Plesset (MP2) method and the linear coupled-cluster model with doubles (L-CCD) as examples to demonstrate the efficiency of this technique in representing the two-electron integrals in a compact form.
Authors:
 [1] ;  [1]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). William R. Wiley Environmental Molecular Sciences Lab.
Publication Date:
Report Number(s):
PNNL-SA-122607
Journal ID: ISSN 0009-2614; PII: S0009261417300751; TRN: US1700935
Grant/Contract Number:
AC05-76RL01830
Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 672; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Research Org:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; Electronic structure theory; Two-electron integral tensor; Tensor contraction; Low-rank factorization; Reverse Cuthill-McKee; Cholesky decomposition
OSTI Identifier:
1342758
Alternate Identifier(s):
OSTI ID: 1413350