RESEARCH

Ab Initio Quantum Embedding Theories

We develop quantum embedding methods for lattice models, molecular systems, and periodic crystals. Our approaches, including density matrix embedding theory (DMET) and dynamical mean-field theory (DMFT), enable the treatment of strong electronic correlations with modest computational cost. These methods have been successfully applied to study the equation of state, magnetic properties, and excitation spectra of strongly correlated materials.

Exploring Exotic Quantum Phases

We develop efficient, material-specific numerical methods to investigate exotic quantum phases, including superconductivity, antiferromagnetism, and charge/spin density waves. Our many-body simulations help elucidate the causal relationships between a material’s composition and structure and the stability of its quantum phases.

Light-Matter Interactions

Light–matter (photon–electron) interactions offer a powerful means to control chemical reactions and stabilize quantum phases. We develop approaches based on polaron transformations to accurately simulate electron–boson coupled systems.

Quantum Materials Design

By combining ab initio simulations with machine learning techniques, we design quantum materials with unprecedented accuracy and efficiency.