title: 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.
authors.affiliation: Department of Chemistry, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: James
authors.initials: J
authors.lastname: McClain
authors.affiliation: Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125, United States.
authors.forename: Qiming
authors.initials: Q
authors.lastname: Sun
authors.affiliation: Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125, United States.
authors.forename: Garnet Kin-Lic
authors.initials: GK
authors.lastname: Chan
authors.affiliation: Department of Chemistry and James Franck Institute, University of Chicago , Chicago, Illinois 60637, United States.
authors.forename: Timothy C
authors.identifier: http://orcid.org/0000-0002-7445-2136
authors.initials: TC
authors.lastname: Berkelbach