My research focuses on developing electronic structure methods and applying quantum chemistry tools for studying molecular chemistry, condensed matter physics, and materials science. Particularly, I am interested in simulating quantum properties of strongly correlated materials and molecules, as well as understanding electronic interactions at molecule-solid interfaces. I will start my independent research group in Department of Chemistry at Yale University in January 2022.

I received my B.S. degree in Chemical Physics from University of Science and Technology of China (USTC) with highest honor (Guo Moruo Scholarship) in 2013. From 2013 to 2018, I was a PhD student at MIT Chemistry working with Prof. Troy Van Voorhis. During my PhD, I developed a method called many-pair expansion (MPE) that systematically improves approximate density functional theory (DFT) calculations of molecules and lattice models. Meanwhile, I investigated charge and energy transfer mechanisms in organic light-emitting diode (OLED) systems through QM/MM simulations. At MIT, I was fortunate to collaborate with many excellent experimental groups to design novel OLED materials (with Baldo, Swager, Buchwald groups) and understand reaction mechanisms of site-selective bioconjugation (with Pentelute group).

Currently a postdoctoral researcher working with Prof. Garnet Kin-Lic Chan at Caltech, I switch my research focus to developing many-body methods for describing exotic quantum properties in solid-state materials. Specifically, I have developed a novel ab initio quantum embedding framework called "full cell embedding", which enables utilizing many-body quantum chemistry methods (such as coupled-cluster theory and quantum chemistry DMRG) for studying condensed phase chemical physics. This framework leads to a series of new ab initio developments in dynamical mean-field theory (DMFT) and density matrix embedding theory (DMET), and provides a distinct avenue towards predictive accuracy in simulating correlated materials. We are now exploring applications in high-Tc cuprate superconductors, Kondo systems, and surface chemistry problems.




Quantum Phenomena in Solid-State Materials

Strongly correlated solids are challenging to simulate due to the interplay between local strong electronic interactions and itinerant bands. I am developing ab initio quantum embedding approaches for bridging numerical algorithms in quantum chemistry and condensed matter physics fields, to facilitate understanding of unusual quantum phenomena such as high-temperature superconductivity and metal-insulator transition.

2018 - 2021

California Institute of Technology

Postdoctoral Scholar in Chemistry

Supervisor: Garnet Kin-Lic Chan

Heterogeneous Materials and Interfaces

Heterogeneous interfaces involving molecules, solids, and defects are uniquely crucial for heterogeneous catalysis and quantum technologies. 

I am interested in developing many-body quantum chemistry tools for predicting electronic, magnetic, and optical properties of these systems.

2022.1 - 

Yale University

Assistant Professor in Chemistry

Transition Metal Catalysis

Solar Energy Conversion

2013 - 2018

Massachusetts Institute of Technology

Ph.D. in Physical Chemistry

Advisor: Troy Van Voorhis

2009 - 2013

University of Science and Technology of China

B.S. in Chemical Physics