Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

Lee, Joonho; Small, David W.; Epifanovsky, Evgeny; Head-Gordon, Martin

doi:10.1021/acs.jctc.6b01092

Title: Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

Journal Article · Tue Jan 24 00:00:00 EST 2017 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.6b01092· OSTI ID:1478342

^[1]; Small, David W. ^[2]; Epifanovsky, Evgeny ^[2];

^[2]

Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division

Here, we demonstrate a block-tensor based implementation of coupled-cluster valence-bond singles and doubles (CCVB-SD) [Small, D. W.; Head-Gordon M. J. Chem. Phys. 2012, 137, 114103] which is a simple modification to restricted CCSD (RCCSD) that provides a qualitatively correct description of valence correlations even in strongly correlated systems. We derive the Λ-equation of CCVB-SD and the corresponding unrelaxed density matrices. The resulting production-level implementation is applied to oligoacenes, correlating up to 318 electrons in 318 orbitals. CCVB-SD shows a qualitative agreement with exact methods for short acenes and reaches the bulk limit of oligoacenes in terms of natural orbital occupation numbers, whereas RCCSD shows nonvariational behavior even for relatively short acenes. A significant reduction in polyradicaloid character is found when correlating all valence electrons instead of only the π-electrons.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1478342

Journal Information:: Journal of Chemical Theory and Computation, Vol. 13, Issue 2; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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