Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids.

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.