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Conservation laws in coupled cluster dynamics at finite temperature

Peng, Ruojing and White, Alec F. and Zhai, Huanchen and Chan, Garnet Kin-Lic (2021) Conservation laws in coupled cluster dynamics at finite temperature. Journal of Chemical Physics, 155 (4). Art. No. 044103. ISSN 0021-9606. doi:10.1063/5.0059257.

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We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest’s theorem) for all one-particle properties while remaining energy conserving for time-independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of non-equilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H₂, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Peng, Ruojing0000-0002-5293-7503
White, Alec F.0000-0002-9743-1469
Zhai, Huanchen0000-0003-0086-0388
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2021 Published under an exclusive license by AIP Publishing. Submitted: 7 June 2021; Accepted: 1 July 2021; Published Online: 26 July 2021. This work was supported by the U.S. Department of Energy, Office of Science, via Grant No. DE-SC0018140. Benchmarks generated by DMRG used PyBlock3, a code developed with support from the U.S. National Science Foundation under Grant No. CHE-2102505. G.K.C. thanks Emanuel Gull for discussions. G.K.C. is a Simons Investigator in Physics and is part of the Simons Collaboration on the Many-Electron Problem. Authors' Contributions: R.P. and A.F.W. contributed equally to this work.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0018140
Simons FoundationUNSPECIFIED
Issue or Number:4
Record Number:CaltechAUTHORS:20210713-221644685
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Official Citation:Conservation laws in coupled cluster dynamics at finite temperature. J. Chem. Phys. 155, 044103 (2021); doi: 10.1063/5.0059257
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109797
Deposited By: Tony Diaz
Deposited On:13 Jul 2021 22:27
Last Modified:02 Aug 2021 17:04

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