Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 3, Pages 1209-1218Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00049
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Funding
- US Department of Energy, Office of Science [DE-SC0008624]
- Simons Foundation, via the Collaboration on the Many Electron Problem
- Simons Investigatorship in Theoretical Physics
- Princeton Center for Theoretical Science
- University of Chicago
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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 threedimensional 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-C basis sets, leading to canonical coupled-cluster orbitals.
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