Our Team

In Professor Kuang Yu’s lab, we use both electronic structure theories and dynamical simulations to study material systems. We are interested in a variety of phenomena, including condensed matter phase transition, ion/electron/phonon transportation in solids and liquid electrolytes, and chemical reactions in heterogeneous environment such as solid/liquid interface. In collaboration with experimentalists, we study materials with applications to batteries, catalysis, gas separation & storage etc. Most of these systems are inhomogeneous and complicated in nature, posting great challenges to conventional simulation techniques. To face those challenges, we develop new simulation tools, especially AI enhanced molecular dynamics (MD) techniques. Specifically, we are now interested in hybrid AI/physical atomic force fields, multiscale methods at both atomic and electronic levels, and advance optimization and simulation techniques based on automatic differentiation.

Postdoctoral Researchers

Alumni

Wei Mei (梅伟), Ph.D.

Mei Wei joined the Yu group as a postdoctoral researcher in 2019. He obtained his Ph.D. from the School of Materials Science and Engineering at Shanghai Jiao Tong University in 2017. His research focuses on the mechanical properties and plastic deformation mechanisms of metallic materials, as well as molecular dynamics studies of gas adsorption in porous materials. Currently, he is engaged in product design work for computational lithography software.

Email: meiwei19888@163.com

Lan Yang(杨岚), M.S.

Lan Yang joined Yu Group in 2020 as a master student and graduated in 2023. She is currently pursuing her Ph.D. in the Physics Department at Georgia Institute of Technology. During her time in Yu Group, her main work focused on the development of range-separated water force fields. She enjoys food and music.

Email: lyang430@gatech.edu

Han Zheng(郑晗), Ph.D.

Han Zheng received his Ph.D. in YU group at June 2024, where during his Ph.D. he focused on the structure and property of soft porous materials with the molecular dynamics simulation. He studies the application of material simulation method in soft porous materials and developes a variety of new simulation methods to investigate the structural and adsorption properties of different soft porous materials, which has  significant importance for the understanding and prediction of the properties of soft porous materials, as well as the its rational design.

Email: zhenghan603@163.com

Gaoshang Zhang(张高尚), M.S.

Gaoshang Zhang joined Yu Group in 2021 as a master student and graduated in 2024. During his time in Yu Group, his main work focused on the development and application of potential energy surface for Mg-LiAl alloy based on neural network methods. His research successfully constructed a accurate potential energy surface, serving as a reference for other alloy systems and revealed detailed microscale atomic behavior during the plastic deformation process of Mg-Li-Al alloys, clarified the associated phase transformation strengthening mechanisms, and provided theoretical g guidance for the development of new ultra-light high-strength structural materials.

Email: gaoshangzhang21@gmail.com

Jiabin Ma(马家宾), Ph.D.

JiabinMa received his Ph.D. in YU group at October 2024, where during his Ph.D. he focused on high-precision force field development, molecular dynamics simulation, and research on thermal conductivity mechanisms. The main systems studied include salt solution, proton system, clathrate hydrate and ice system. The main research focuses on the calculation of thermal conductivity, the analysis of thermal conductivity mechanism, and the nuclear quantum effect. He also has a lot of experience in energy storage material design. Jiabin enjoys travel, photography.

Email: majb21@mails.tsinghua.edu.cn

PhD Students

Junmin is a fourth year PhD student in Materials Science and Engineering. Prior to his doctoral studies, he received his M.S. at Xiamen University in 2018, supervised by Prof. Suyuan Xie, following the completion of his B.E. in Mechanical Engineering at Zhengzhou University in 2018. Currently at Tsinghua, his research focuses on the PhyNEO (Physics-Driven and Neural Network Enhanced Organic Force Field) and its potential applications in systems such as polymers and electrolytes. Junmin enjoys badminton, Ping Pong, hiking and photography.

Bin Han(韩斌)

Email: han-b24@mails.tsinghua.edu.cn

Chengyang Tu(涂铖阳)

Chengyang Tu joined the Yu Group in September 2022, as a Ph.D. candidate. He received his B.E. in New Energy Materials and Devices in University of Electronic Science and Technology of China in 2019. After that, he was working on the design and development of thermal management materials in Tsinghua university until 2022, supervised by Prof. Hong da Du. His current research focuses on exploring the thermal transport properties of disordered materials (E.g. alloys and polymers), by using theoretical tools like ab initio methods and MD simulations. In these studies, how to apply more accurate or effective force field in thermal problems plays a crucial role. In his free time, he enjoys reading, climbing and playing tennis. Additionally, he is also a fitness fanatic.

Email: tucy22@mails.tsinghua.edu.cn

Haichao Huang(黄海超)

Haichao Huang joined Yu group in October , 2021, as a research assistant, and now as a doctor candidate. Before that, he has three years working experience in a company after graduated from Tsinghua University as master graduate. Currently, his research focuses on MD force filed development, especially on charge equilibrium method on electrode. In his free time, he likes swimming and playing soccer.

Email: hhc23@mails.tsinghua.edu.cn

Qian Gao(高谦)

Qian Gao graduated from Chongqing University in 2022 with a bachelor's degree in Materials Science and Engineering. Her current research focuses on the development of high accuracy force field by combining first-principles calculations and machine learning techniques, particularly for water and PMA. In her leisure time, she enjoys reading books, listening to music and wandering around.

Email: gaoq22@mails.tsinghua.edu.cn

Wei Feng (冯维)

Wei Feng joined the Yu Group in September 2023. Prior to this, he obtained his Bachelor's degree from the School of Materials Science and Engineering at Peking University, where his research focused on DFT and MD simulations of materials under the supervision of Prof. Qian Wang and Prof. Shen Zhen Xu. His current research involves the development of Top-Down quick-screening force fields for electrolyte systems and the application of various AI technologies, such as DMFF, in traditional physical models. He plans to extend his research to the simulation of battery energy materials in the future. Additionally, Wei Feng serves as the Project Manager for DMFF, responsible for daily project management, development communications, and organizing regular meetings. In his spare time, he enjoys fitness activities, cycling, playing badminton, and is also an amateur photographer.

Email: fw23@mails.tsinghua.edu.cn

Shuodan Huang(黄烁丹)

Shuodan Huang graduated from the College of Materials Science and Engineering, Shenzhen University in 2021. She then obtained her Master's degree at Nanjing Forestry University in 2024. Her previous research focused on nanotechnology and immunotherapy. In September 2024, she joined the Yu Group to pursue her doctoral degree, embarking on a new journey in computational materials science. Beyond her academic pursuits, she enjoys traveling and discovering new places. She is also a fan of documentaries, finding inspiration and knowledge in the stories of others and the workings of the world.

Email: hsd24@mails.tsinghua.edu.cn

Master Students

Weiquan Tang(唐炜权)

Weiquan Tang joined Yu’s group as a postgraduate researcher in September 2022. He received his bachelor’s degree in Statistics at Mathematics school at Shandong University in 2022. His past research focused on mathematics modeling application in signal processing and sports analysis. His current work focused on protein phase phase separation driven by polyphosphate, mostly at modeling part and porous structures material molecular dynamics simulation.

Email: twq22@mails.tsinghua.edu.cn

Luyan Zhang(张鲁言)

Luyan Zhang graduated with a bachelor's degree from the School of Artificial Intelligence at Beijing Normal University, with a research focus on super-resolution reconstruction of facial depth maps. He joined Yu Group in September 2023, and his research direction over the past year has been Top Down quick scaling force fields for electrolyte systems and the application of various AI technologies. In the future, he will focus on the development of solid polymer electrolyte force fields. His hobbies are basketball, football, and music.

Email: zly23@mails.tsinghua.edu.cn

Lanzi Chen(陈兰子)

Lanzi Chen joined the Yu Group in September 2023. She previously earned her Bachelor's degree from the School of Materials Science and Engineering at Hunan University. Her current research focuses on using molecular dynamics simulations to investigate ionic transport at polymer interfaces. In her spare time, she enjoys playing badminton, listening to music, and playing chess.

Email: clz23@mails.tsinghua.edu.cn

Rui Zhang(张蕊)

Rui Zhang joined the Yu Group in the summer of 2024. Before that, she received her B.S. in Materials Physics at China University of Petroleum (East China), supervised by Prof. Hao Ren. Her primary research interest lies in modeling the Raman spectra from molecular dynamics simulations, hoping to expand relevant function modules of DMFF. During her leisure time, she enjoys travelling and café hopping.

Email: zhangrui7308@163.com

Yonghao Cui(崔雍昊)

Cui Yonghao joined Yu Kuang's lab in September 2024. He completed his B.E. in Department of Chemistry at Tsinghua University in July 2024. His previous interests have included hypervalent iodine reagents in organic synthesis, structural superlubricity together with its chemical features, first principle caculations and ab initio molecular dynamics. At Yu Kuang's lab, he is focusing on program development of DMFF and its further appications. In his free time, he enjoys marathon, football , table tennis and classical music.

Email: cuiyonghao20020820@gmail.comcn