Gaussian-based coupled-cluster theory for the ground state and band structure of solids
Materials Science
2017-01-19 v1 Chemical Physics
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-zeta basis sets, leading to canonical coupled-cluster calculations with as many as 256 electrons in 2,176 orbitals.
Keywords
Cite
@article{arxiv.1701.04832,
title = {Gaussian-based coupled-cluster theory for the ground state and band structure of solids},
author = {James McClain and Qiming Sun and Garnet Kin-Lic Chan and Timothy C. Berkelbach},
journal= {arXiv preprint arXiv:1701.04832},
year = {2017}
}
Comments
10 pages, 6 figures