Office: 1001 Xueyuan Road, Nanshan Intelligent Park, Office 711, Building C2, Shenzhen, 518055
Website：to be determined
Biography
Professor Kuang Yu was graduated from the College of Chemistry and Molecular Engineering, Peking University in 2008.He received his PhD degree in the University of Wisconsin, Madison in 2013, then conducted his postdoctoral research in Princeton University from 2013 to 2016.Then he worked at D. E. Shaw Research as a research scientist until 2018, when he joined the Nano Energy Materials Lab in TBSI as a full time PI. Professor Kuang Yu’s research interests focus on theoretical and computational modelling of material systems, utilizing both ab initio and molecular mechanics approaches. In particular, he worked on multiscale electronic structure methods and high-accuracy molecular force fields development.
Research
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 chemical reactions in heterogeneous environment such as solid/liquid interface. In collaboration with experimentalists, we study materials with applications to batteries, super capacitors, gas separation & storage, and photoelectronics. Most of these systems are inhomogeneous and complicated in nature, posting great challenges to conventional simulation techniques. To face those challenges, we also develop new simulation tools, by combining different techniquessuitable at different spatial and time scales. Specifically, our current projects include:
• Ab initio and dynamical simulations on batteries & photovoltaics: employing first-principles calculations, we aim to understand the electrical properties of various battery electrodes and photovoltaic materials.
• High-accuracy force field development: we aim to design new force fields based on ab initio data, which can accurately describe the interatomic interactions in MD simulation. In particular, we are interested in the application of modern machine learning techniques in dynamical simulations. The new technique will be used to study problems such as heterogeneous interfacial structures, amorphous solid properties, as well as phonon transportations in solid materials.
Education
Ph.D. in Chemistry Department, the University of Wisconsin, Madison, 2008-2013
B. S. in College of Chemistry and Molecular Engineering, Peking University, 2004-2008
Professional Experience
2016-2018, Research Scientist, D. E. Shaw Research, NY
2013-2016, Postdoctoral associate, Princeton University
Representative Publications
For a complete list of publications, see: https://scholar.google.com/citations?user=mYsbwh0AAAAJ&hl=en
1. Yu, K.; Carter, E. A. Elucidating the Disordered Structures and the Effects of Cu Vacancies on the Electronic Structure of Cu2ZnSnS4. Chem. Mater. 2016,28, 864-869.
2. Schmidt, J. R.; Yu, K.; McDaniel, J. G. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Acc. Chem. Res. 2015,48 (3), 548-556.
3. Yu, K.; Schmidt, J. R. Many-body effects are essential in a physically motivated CO2 force field. J. Chem. Phys. 2012,136 (3), 034503.
4. Yu, K.; McDaniel, J. G.; Schmidt, J. R. An efficient multi-scale lattice model approach to screening nano-porous adsorbents. J. Chem. Phys. 2012,137 (24), 244102.
5.Yu, K.; McDaniel, J. G.; Schmidt, J. R. Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2. J. Phys. Chem. B 2011,115 (33), 10054-10063.
Awards
2016, Blavatnik Regional Award, Finalist
2016, Blavatnik Regional Award, Finalist
Teaching
To be determined
Opening
Postdoctoral Researcher Position
A postdoctoral researcher position is currently open. The ideal candidate should have a Ph.D. degree in computational chemistry/material science. Interested applicants please email a CV to yu.kuang@sz.tsinghua.edu.cn.
Graduate Student Position
Applications are encouraged from students with an excellent educational background in chemistry, physics, or material science. Interested applicants please contact yu.kuang@sz.tsinghua.edu.cn about future openings.
