Published March 14, 2017
| Submitted
Journal Article
Open
Gaussian-based coupled-cluster theory for the ground state and band structure of solids
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.
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.Attached Files
Submitted - 1701.04832v1.pdf
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Additional details
- Eprint ID
- 73806
- Resolver ID
- CaltechAUTHORS:20170127-173510923
- Department of Energy (DOE)
- DE-SC0008624
- Simons Foundation
- Princeton Center for Theoretical Science
- University of Chicago
- Created
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2017-01-28Created from EPrint's datestamp field
- Updated
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2021-11-11Created from EPrint's last_modified field