The Ye Group @ UMD

Congratulations to Aamy on receiving the Chemical Society of Washington (CSW) Travel Award (again!) for attending the ACS 2026 Spring National Meeting! Aamy will present our new work on accurarte prediction of lattice formation energy for organic semiconductors using coupled–cluster theory.

Ruiheng, Xiliang, and Aamy’s paper, “Random phase approximation-based local natural orbital coupled cluster theory” is posted to arXiv. Modern local coupled-cluster methods are typically built on MP2 as the underlying low-level theory. This work demonstrates that RPA provides a promising alternative to MP2, particularly for molecular solids and metallic systems.

Ruiheng and Xiliang’s paper “Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them” is published on J. Chem. Phys. Well done, and more exciting work to come!

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.

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!

Congratulations to Aamy and Xiliang on receiving the Chemical Society of Washington (CSW) Travel Award for attending the ACS 2025 Fall National Meeting!

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.

Welcome to Xiaoyu Zhang, a junior from Peking University visiting our group for the summer!

Aamy presented our work on applying periodic local CCSD(T) theory to study the thermal stability of molecular solids at the NOBCCHE meeting!

Aamy is awarded the 2025 ACS Pride Merck Graduate Research Award for his undergraduate research on metalloatranes with Prof. Carol Parish. Congrats!

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!

Welcome to Aamy Bakry, Kecai Xuan, and Xiliang Gong, who joined our group as first-year Ph.D. students!

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.

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.

Hong-Zhou started teaching Quantum Chemistry (CHEM 690), a chemistry graduate course, for Fall 2024!

Hong-Zhou officially started at UMD!