Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2017-02-21 |
| Journal | Journal of Chemical Theory and Computation |
| Authors | James McClain, Qiming Sun, Garnet KināLic Chan, Timothy C. Berkelbach |
| Institutions | University of Chicago, California Institute of Technology |
| Citations | 241 |
Abstract
Section titled āAbstractāWe 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-Ī¶ basis sets, leading to canonical coupled-cluster calculations with as many as 256 electrons in 2176 orbitals.