Members

PhD students:

Zachary Levell

Zachary Levell obtained his B.S. in Materials Science at the University of Urbana-Champaign. He joined Dr. Liu’s group in 2020 as a PhD candidate. He is currently studying novel materials for electrocatalysis using density functional theory.

Saerom Yu

M.S., Energy, Texas A&M University
B.S., Chemical Engineering, Soongsil University
Saerom’s research focuses on how electrode–electrolyte interactions occur at the atomic scale in energy conversion and storage devices. She uses first–principles methods and machine learning to understand and improve the materials that make these technologies more efficient.

Kwangrae Kim

Kwangrae Kim is currently a Ph.D. student in Materials Science and Engineering at the University of Texas at Austin. He obtained his B.S. and M.S. in Materials Science and Engineering from Yonsei University in South Korea, where he studied anharmonic lattice dynamics and phase transitions using first-principles calculations. His current research interest focuses on charge carrier transport through first-principles methods.

Ruoyu Wang

Ruoyu earned his B.S. in Physics from SUSTech in 2020. In the fall of 2021, he joined Yuanyue Liu’s research group. Bravely, he is working on developing machine learning force fields and their applications in electrocatalysis at surfaces. He often feels he doesn’t work hard, but at the same time, he hopes he will always feel this way and keep the desire to do better. By the way,
he loves barbeque, roguelike, and Rachmaninoff.

Rongjing Guo

Rongjing received his B.S. in Physics from Shandong University in 2021. He joined Liu’s group in fall of 2021. His research focuses on developing accurate and efficient first-principle methods for carrier transport with defects such as point defects, surface/edges and grain boundaries in two-dimensional materials. Rongjing enjoys playing the piano and soccer in his spare time.

Yiyang Fu

YIiyang Obtained his bachelor’s degree in Physics from Peking University in 2025. He joined Liu’s group in Fall 2025. He is currently interested in developing first-principle methods for transport calculation in two-dimensional materials. In his spare time he enjoys playing basketball.

Xinzhe Yang

Xinzhe obtained his B.S. in Chemistry from Xiamen University in 2022 and M.S. in Materials Physics and Chemistry from Peking University in 2025. He joined Dr. Liu’s group in fall 2025 as a PhD student. His research focuses on simulating electrochemical interfaces to understand the critical role of interfacial water and ions in various reactions. In his spare time, he enjoys photography.

Postdoc:

Qinkun Li

Qin-Kun Li obtained his PhD from Rice University in 2025. He then joined Dr. Liu’s group as a postdoctoral fellow. His current research focuses on the theoretical study of physicochemical dynamics at solid-liquid interface.

Xueheng Kuang

Dr. Xueheng Kuang joined Dr. Liu’s group in 2025 as a postdoctoral fellow. His current research aims to advance large-scale atomic modeling of electronic transport and dynamical processes in complex materials through the integration of machine learning and state-of-the-art computational methods.

Hori Pada Sarker

Dr. Hori Pada Sarker is a multidisciplinary materials researcher specializing in multi-physics simulations and data-driven materials design. Currently, he is a Research Fellow at the Texas Materials Institute (UT Austin) and an Affiliated Researcher at the SUNCAT Center (SLAC/Stanford) and the DOE-funded Liquid Sunlight Alliance (LiSA, Caltech). Previously, he was a Postdoctoral Researcher at SUNCAT, developing multi-scale computational models for catalysis, energy storage, and corrosion mitigation in collaboration with experimental teams. He earned his Ph.D. in Physics and Applied Physics from the University of Texas at Arlington, studying electronic structure and transport in strongly correlated materials. His work combines DFT, MD, and ML to advance semiconductors, electrocatalysis, battery materials, and nanomaterials. Dr. Sarker has led or contributed to 20+ projects, published 20+ papers, and mentored 10+ students. In his leisure, he enjoys sightseeing, hiking, and time with friends and family.

Lin Hou

Quantum Materials Theorist using ab initio electronic‑structure methods—wavefunction, DFT, and many‑body—to model electron correlation; currently investigating defect‑based spin qubits with Dr. Liu.

Research Appointments:

2019-2023 Research Assistant with Dr. Jianwei Sun, Tulane University

2023-2025 Graduate Research Assistant with Dr. Christopher Lane, Los Alamos National Laboratory T4

2025-present Postdoctoral Fellow with Dr. Yuanyue Liu, The University of Texas at Austin

Google Scholar: https://scholar.google.com/citations?user=aI-PuF0AAAAJ&hl=en&oi=sra

Alumni:

Zhongcan Xiao (postdoc 19-24, no staff scientist at Oak Ridge National Lab)
Chenmu Zhang (PhD student, 18-23, now postdoc at Rice University)
Xunhua Zhao (postdoc 18-22, now professor at Southeast University)
Long Cheng (postdoc 17-20, now professor at Hunan University)