Electronic Structure of NiO from Gaussian-based Periodic Coupled Cluster Theory

Accurate description of ground and excited state properties of strongly correlated materials is a grand challenge in ab initio condensed matter simulation. While typical mean field methods performs poorly for these solids, increase in computational power now allows us to employs time-independent perturbation theory in quantum chemistry to systematically improve towards the exact solution for crystalline materials. Here, we present a numerical study of NiO using a Gaussian-based periodic coupled cluster method with single and double excitations. We compute ground-state properties of the antiferromagnetic phase as well as the quasiparticle band structure using the equation of motion ansatz (EOM-CCSD). We compare our results to other ab-initio methods and experimental data.