The Ye Group @ UMD

Research

We develop and apply quantum chemistry-based computational tools to study functional molecules and materials relevant to energy, storage, and pharmaceutical applications. We are particularly interested in developing and extending theories and algorithms that exploit locality, sparsity, and low-rank structures in correlated wavefunctions to enable accurate and scalable electronic structure calculations. This research thrust naturally intersects with emerging symmetry-aware machine learning techniques such as equivariant neural networks for tensorial learning, and also informs the development of more approximate methods such as density functional theory and semi-empirical methods. We apply our newly developed tools to tackle cutting-edge problems in chemistry and materials science. Current areas of interest include molecular solids, catalyzing surfaces, and porous materials such as covalent organic frameworks.

Check out our publications for more details!

About Hong-Zhou

Hong-Zhou is an Assistant Professor in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology (IPST) at the University of Maryland, College Park. Before starting his group in the summer of 2024, Hong-Zhou was a postdoctoral fellow at Columbia University with Prof. Timothy C. Berkelbach from 2020 to 2024. He received his Ph.D. in chemistry from MIT in 2020 with Prof. Troy Van Voorhis, and his B.S. in chemistry from Peking University in 2015 with Prof. Hong Jiang.

Selected Honors and Awards

• 2023  ACS PHYS Young Investigator Awards in Physical Chemistry

• 2022  ACS Wiley Computers in Chemistry Outstanding Postdoc Award