Condensed Phase Chemical Physics from Full Cell Quantum Embedding

Quantitative first-principles description of spectral properties in strongly correlated materials remains a fundamental challenge in computational physics and chemistry. In this talk, I will describe a full cell quantum embedding framework to compute electronic charged excitations and spectra in correlated solids towards quantitative accuracy. First, I will introduce the basics of quantum embedding, particularly dynamical mean-field theory (DMFT), and discuss the strengths and challenges in previous formulations. Second, I will detail an ab initio all-orbital quantum embedding formulation that provides a new avenue for studying condensed phase chemical physics. I will demonstrate how molecular many-body quantum chemistry methods can be utilized for accurate description of photoemission spectra in a range of semiconducting, insulating, and metallic systems. Finally, a recent work on predicting characteristic temperature of Kondo effects will be discussed.