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Externally corrected CCSD with renormalized perturbative triples (R-ecCCSD(T)) and density matrix renormalization group and selected configuration interaction external sources configuration interaction external sources

Lee, Seunghoon and Zhai, Huanchen and Sharma, Sandeep and Umrigar, C. J. and Chan, Garnet Kin-Lic (2021) Externally corrected CCSD with renormalized perturbative triples (R-ecCCSD(T)) and density matrix renormalization group and selected configuration interaction external sources configuration interaction external sources. . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20210409-075340645

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Abstract

We investigate the renormalized perturbative triples correction together with the externally corrected coupled-cluster singles and doubles (ecCCSD) method. We take the density matrix renormalization group (DMRG) and heatbath CI (HCI) as external sources for the ecCCSD equations. The accuracy is assessed for the potential energy surfaces of H2O, N2, and F2. We find that the triples correction significantly improves on ecCCSD and we do not see any instability of the renormalized triples with respect to dissociation. We explore how to balance the cost of computing the external source amplitudes with respect to the accuracy of the subsequent CC calculation. In this context, we find that very approximate wavefunctions (and their large amplitudes) serve as an efficient and accurate external source. Finally, we characterize the domain of correlation treatable using the externally corrected method and renormalized triples combination studied in this work via a well-known wavefunction diagnostic.


Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription
http://arxiv.org/abs/2102.12703arXivDiscussion Paper
ORCID:
AuthorORCID
Lee, Seunghoon0000-0003-3665-587X
Sharma, Sandeep0000-0002-6598-8887
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:Attribution 4.0 International (CC BY 4.0). Work by SL, HZ and GKC was supported by the US National Science Foundation via Award CHE-1655333. GKC is a Simons Investigator. SS was supported by the US National Science Foundation grant CHE-1800584 and the Sloan research fellowship. CJU was supported in part by the AFOSR under grant FA9550-18-1-0095.
Funders:
Funding AgencyGrant Number
NSFCHE-1655333
Simons FoundationUNSPECIFIED
NSFCHE-1800584
Alfred P. Sloan FoundationUNSPECIFIED
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0095
Record Number:CaltechAUTHORS:20210409-075340645
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210409-075340645
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:108668
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:11 Apr 2021 23:13
Last Modified:11 Apr 2021 23:13

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