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. https://resolver.caltech.edu/CaltechAUTHORS:20170127-173510923
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Abstract
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.
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| 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. | ||||||||||||
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| Issue or Number: | 3 | ||||||||||||
| DOI: | 10.1021/acs.jctc.7b00049 | ||||||||||||
| Record Number: | CaltechAUTHORS:20170127-173510923 | ||||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20170127-173510923 | ||||||||||||
| 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 | ||||||||||||
| Collection: | CaltechAUTHORS | ||||||||||||
| Deposited By: | Donna Wrublewski | ||||||||||||
| Deposited On: | 28 Jan 2017 19:47 | ||||||||||||
| Last Modified: | 11 Nov 2021 05:22 |
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