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Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations

Schurkus, Henry F. and Chan, Garnet Kin-Lic and Chen, Dian-Teng and Cheng, Hai-Ping and Stanton, John F. (2020) Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations. Journal of Chemical Physics, 152 (23). Art. No. 234115. ISSN 0021-9606.

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Exchange coupling constants (J) are fundamental to the understanding of spin spectra of magnetic systems. Here, we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. J values calculated from CC in this fashion converge smoothly toward the full configuration interaction result with increasing level of CC excitation. We compare this BS-CC scheme to the complementary equation-of-motion CC approach on a selection of bridged molecular cases and give results from a few other methodologies for context.

Item Type:Article
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URLURL TypeDescription Paper
Schurkus, Henry F.0000-0002-3210-5929
Chan, Garnet Kin-Lic0000-0001-8009-6038
Cheng, Hai-Ping0000-0001-5990-1725
Additional Information:© 2020 Author(s). Published under license by AIP Publishing. Submitted: 9 January 2020 • Accepted: 6 April 2020 • Published Online: 18 June 2020. This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were performed at NERSC, UFRC, and on the Caltech HPC cluster. H.F.S. acknowledges funding from the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014–2020) under the Marie Skłodowska-Curie Grant Agreement No. 754388, and from LMUexcellent as part of LMU Munich’s funding as a University of Excellence within the framework of the German Excellence Strategy.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019330
Marie Curie Fellowship754388
Ludwig Maximilian University of MunichUNSPECIFIED
Issue or Number:23
Record Number:CaltechAUTHORS:20200312-142212386
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101898
Deposited By: Tony Diaz
Deposited On:12 Mar 2020 21:32
Last Modified:23 Jun 2020 14:45

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