The Ye Group @ UMD
Quantum Chemistry for Molecules and Materials
Quantum Chemistry for Molecules and Materials
Aug 2025
Ruiheng and Xiliang’s paper “Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them” is posted to arXiv. CC-based RPA holds great promise for studying transition metal surface chemistry, and this work substantially extends its applicability by improving numerical stability in low-gap systems.
Jul 2025
Congratulations to Phil on successfully defending his Ph.D. thesis, "Speeding up Density Functional Theory Calculations with Machine Learning: A Density Learning Approach." Phil will be joining the Initiative for Computational Catalysis as a postdoctoral researcher. Best of luck in your next chapter, Dr. Pope!
Jul 2025
Congratulations to Aamy and Xiliang on receiving the Chemical Society of Washington (CSW) Travel Award for attending the ACS 2025 Fall National Meeting!
Jul 2025
Welcome to our new postdoc, Jincheng Yu! Jincheng received her Ph.D. from Duke University, where she worked in the Yang group developing post-DFT methods.
Jul 2025
Welcome to Xiaoyu Zhang, a junior from Peking University visiting our group for the summer!
Apr 2025
Aamy presented our work on applying periodic local CCSD(T) theory to study the thermal stability of molecular solids at the NOBCCHE meeting!
Mar 2025
Aamy is awarded the 2025 ACS Pride Merck Graduate Research Award for his undergraduate research on metalloatranes with Prof. Carol Parish. Congrats!
Feb 2025
Our first paper is published in J. Chem. Theory Comput.: Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals, featuring the first report of efficient RPA within the coupled cluster framework!
Dec 2024
Welcome to Aamy Bakry, Kecai Xuan, and Xiliang Gong, who joined our group as first-year Ph.D. students!
Oct 2024
Welcome to our new postdoc, Zhuoran Long! Zhuoran received his Ph.D. from NYU, where he worked in the Tuckerman group, studying proton and hydroxide transfer using AIMD.
Oct 2024
Welcome to our new postdoc, Ruiheng Song! Ruiheng received his Ph.D. from Rice University, where he worked in the Scuseria group on symmetry-projected coupled cluster.
Sep 2024
Hong-Zhou started teaching Quantum Chemistry (CHEM 690), a chemistry graduate course, for Fall 2024!
Aug 2024
Hong-Zhou officially started at UMD!