Oral: Interacting-bath dynamical embedding for capturing non-local electron correlation in solids

Quantitative simulation of electronic structure of bulk solids requires treating local and non-local electron correlations on an equal footing. In addition to the treatment of local excited states,

we further present a new ab formulation of Green's function embedding formalism for capturing local and non-local electron correlations on an equal footing in many-body simulation of charged excited states in solids. The resulting interacting-bath dynamical embedding theory (ibDET) derives bath representation with general two-particle interactions in a systematically improvable manner and utilizes an efficient real-axis coupled-cluster solver to compute the self-energy approaching the full system limit at much reduced cost. The main strength of this method is that it avoids uncontrolled errors associated with small impurity subspace and empirical truncations, while fully leveraging the power of advanced quantum chemistry solvers for treating long-range electron correlation effects. When combined with the GW theory, GW+ibDET achieves good agreement with experimental spectral properties across a range of semiconducting, insulating and metallic materials. Our approach also enables quantifying the role of non-local electron correlation in determining material properties and addressing the long-standing debate on the bandwidth narrowing of metallic sodium.