Year: 2024
Type: article
Abstract: Quantitative simulation of electronic structure of solids requires treating local and nonlocal electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical mean-field theory that uses noninteracting bath, derives bath representation with general two-particle interactions in a systematically improvable manner. The resulting interacting-bath dynamical embedding theory (ibDET) utilizes an efficient real-axis coupled-cluster solver to compute the self-energy, approaching the full system limit at much reduced cost. 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 nonlocal electron correlation in determining material properties and addressing the long-standing debate on the bandwidth narrowing of metallic sodium.
Source: Physical Review Letters
Authors: Jiachen Li, Tianyu Zhu
Institution: Yale University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4404534185