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Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

White, Alec F. and Chan, Garnet Kin-Lic (2020) Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems. Journal of Chemical Physics, 152 (22). Art. No. 224104. ISSN 0021-9606. doi:10.1063/5.0009845.

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We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange–correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
White, Alec F.0000-0002-9743-1469
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2020 Published under license by AIP Publishing. Submitted: 3 April 2020; Accepted: 21 May 2020; Published Online: 9 June 2020. This work was supported by the U.S. Department of Energy, Office of Science, via Grant No. SC0018140. The finite-temperature CC code relies on the PySCF software framework. The mean-field and periodic software infrastructure in PySCF has been developed with support from the U.S. National Science Foundation under Award No. 1657286. G.K.-L.C. was supported by the Simons Foundation via the Many-Electron Collaboration and via the Simons Investigator program. A.F.W. would like to thank Matthew Foulkes for helpful discussions and Chong Sun for help with the thermodynamic Bethe ansatz. Data Availability: The data that support the findings of this study are available within the article [and its supplementary material].
Errata:J. Chem. Phys. 154, 139902 (2021);
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0018140
Simons FoundationUNSPECIFIED
Issue or Number:22
Record Number:CaltechAUTHORS:20200526-082031255
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Official Citation:Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems. Alec F. White and Garnet Kin-Lic Chan. The Journal of Chemical Physics 152:22; doi: 10.1063/5.0009845
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:103435
Deposited By: Tony Diaz
Deposited On:26 May 2020 16:05
Last Modified:02 Jun 2021 19:33

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