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A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature

White, Alec F. and Chan, Garnet Kin-Lic (2018) A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature. Journal of Chemical Theory and Computation, 14 (11). pp. 5690-5700. ISSN 1549-9618.

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We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal cluster cumulant theory of Mukherjee and co-workers [ Chem. Phys. Lett. 1992, 192, 55−61; Phys. Rev. E 1993, 48, 3373−3389; Chem. Phys. Lett. 2001, 335, 281−288; Chem. Phys. Lett. 2002, 352, 63−69; Int. J. Mod. Phys. B 2003, 17, 5367−5377]. Our derivation of the finite-temperature theory highlights connections to perturbation theory and to zero-temperature coupled cluster theory. We show explicitly how the finite-temperature coupled cluster singles and doubles amplitude equations can be derived in analogy with the zero-temperature theory and how response properties can be efficiently computed using a variational Lagrangian. We discuss the implementation for realistic systems and showcase the potential utility of the method with calculations of the exchange correlation energy of the uniform electron gas under warm dense matter conditions.

Item Type:Article
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URLURL TypeDescription Information Paper
White, Alec F.0000-0002-9743-1469
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2018 American Chemical Society. Received: July 26, 2018; Published: September 27, 2018. The authors would like to thank Jiajun Ren for helpful discussions. This work is supported by the U.S. Department of Energy, Office of Science, via Grant No. SC0018140. The authors declare no competing financial interest.
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Department of Energy (DOE)DE-SC0018140
Record Number:CaltechAUTHORS:20180928-084141842
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Official Citation:A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature. Alec F. White and Garnet Kin-Lic Chan. Journal of Chemical Theory and Computation 2018 14 (11), 5690-5700. DOI: 10.1021/acs.jctc.8b00773
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90045
Deposited By: Tony Diaz
Deposited On:28 Sep 2018 15:49
Last Modified:22 Mar 2019 16:29

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