Low-rank factorization of electron integral tensors and its application in electronic structure theory
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). William R. Wiley Environmental Molecular Sciences Lab.
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- Grant/Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1342758
- Alternate ID(s):
- OSTI ID: 1413350
- Report Number(s):
- PNNL-SA-122607; PII: S0009261417300751; TRN: US1700935
- Journal Information:
- Chemical Physics Letters, Vol. 672; ISSN 0009-2614
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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