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Gaussian-based coupled-cluster theory for the ground state and band structure of solids

McClain, James and Sun, Qiming and Chan, Garnet Kin-Lic and Berkelbach, Timothy C. (2017) Gaussian-based coupled-cluster theory for the ground state and band structure of solids. Journal of Chemical Theory and Computation, 13 (3). pp. 1209-1218. ISSN 1549-9618. doi:10.1021/acs.jctc.7b00049.

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We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic covalent semiconductors. In addition to ground-state properties (the lattice constant, bulk modulus, and cohesive energy), we compute the quasiparticle band structure and band gap. We sample the Brillouin zone with up to 64 k-points using norm-conserving pseudopotentials and polarized double- and triple-ζ basis sets, leading to canonical coupled-cluster calculations with as many as 256 electrons in 2176 orbitals.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Sun, Qiming0000-0003-0528-6186
Chan, Garnet Kin-Lic0000-0001-8009-6038
Berkelbach, Timothy C.0000-0002-7445-2136
Additional Information:© 2017 American Chemical Society. Received: January 17, 2017; Published: February 20, 2017. J.M., Q.S., and G.K.-L.C. were supported by the US Department of Energy, Office of Science under Award Number DE-SC0008624. Additional support was provided by the Simons Foundation, via the Collaboration on the Many-Electron Problem, and a Simons Investigatorship in Theoretical Physics. T.C.B. was supported by the Princeton Center for Theoretical Science and by start-up funds from the University of Chicago. The authors declare no competing financial interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0008624
Simons FoundationUNSPECIFIED
Princeton Center for Theoretical ScienceUNSPECIFIED
University of ChicagoUNSPECIFIED
Issue or Number:3
Record Number:CaltechAUTHORS:20170127-173510923
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Official Citation:Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids James McClain, Qiming Sun, Garnet Kin-Lic Chan, and Timothy C. Berkelbach Journal of Chemical Theory and Computation 2017 13 (3), 1209-1218 DOI: 10.1021/acs.jctc.7b00049
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73806
Deposited By: Donna Wrublewski
Deposited On:28 Jan 2017 19:47
Last Modified:11 Nov 2021 05:22

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