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A coupled cluster framework for electrons and phonons

White, Alec F. and Gao, Yang and Minnich, Austin J. and Chan, Garnet Kin-Lic (2020) A coupled cluster framework for electrons and phonons. Journal of Chemical Physics, 153 (22). Art. No. 224112. ISSN 0021-9606.

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We describe a coupled cluster framework for coupled systems of electrons and harmonic phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard–Holstein model allow us to assess the strengths and weaknesses of different coupled cluster approximations, which generally perform well for weak to moderate coupling. Finally, we report progress toward an implementation for ab initio calculations on solids and present some preliminary results on finite-size models of diamond with a linear electron–phonon coupling. We also report the implementation of electron–phonon coupling matrix elements from crystalline Gaussian type orbitals within the PySCF program package.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
White, Alec F.0000-0002-9743-1469
Gao, Yang0000-0003-2320-2839
Minnich, Austin J.0000-0002-9671-9540
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2020 Published under license by AIP Publishing. Submitted: 13 October 2020; Accepted: 24 November 2020; Published Online: 9 December 2020. We thank Jinjian Zhou for helpful discussion in the implementation of ab initio EPI matrix using cGTO basis. A.F.W. and G.K.-L.C. acknowledge support from the U.S. Department of Energy via the M2QM EFRC under Award No. de-sc0019330. Y.G. and A.J.M. acknowledge the support of ONR under Grant No. N00014-18-1-2101. Author Contributions: A.F.W. and Y.G. contributed equally to this work.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019330
Office of Naval Research (ONR)N00014-18-1-2101
Issue or Number:22
Record Number:CaltechAUTHORS:20201026-152806389
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:106281
Deposited By: Tony Diaz
Deposited On:26 Oct 2020 22:37
Last Modified:09 Dec 2020 22:34

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