Wei-Yi Wang, male, Ph.D., is a specially associate researcher at the National Center for Micro-scale Research, University of Science and Technology of China (USTC). He received his Ph.D. in Science from the Department of Chemical Physics at USTC and conducted postdoctoral research at the same center. He was the CTO and co-founder of Hefei Litchi Education Technology Co., Ltd., where he led the technical team in technical solution reviews, system architecture design, system analysis, development of new platform functions, and performance optimization. He was the leading designer and developer of Tetrans, the first-principles thermoelectric transport program developed domestically, and AISP, a predictive structure search software based on space group constraints and genetic algorithms.

As the first or corresponding (including co-corresponding) author, he has published multiple papers in internationally renowned SCI journals, including Adv. Mater. (three papers), Angew. Chem. Int. Ed., Energy Environ. Sci., Adv. Sci, and Chin. Chem. Lett. He has been recognized as an outstanding postdoctoral researcher at the USTC National High-level Talent Training Center in Chemistry.

His main research interests include theoretical and computational chemistry, first-principles materials simulation, development of quantum transport programs based on first principles, development of material structure search programs constrained by crystal structure symmetry, design and construction of first-principles material computing and simulation platforms, and AI4Science (application of AI in materials physical chemistry).

Current/Previously Led Projects:

1. National Natural Science Foundation Youth Project: Development of a quantum transport program based on the XXXXX method.

2. Special Fund for Basic Scientific Research in Central Universities - USTC Youth Innovation Fund Project: Development of a crystal structure search program based on XXXX.

3. China Postdoctoral National Researcher Program: Design and application in high-throughput screening of XXXXX materials based on XXXXX.

4. China Postdoctoral Science Foundation General Project: High-throughput screening and mechanistic study of XXXXX materials in photoelectrocatalytic water splitting.

Research fields:

1. Development of domestic software for reverse design of material structures and property simulation, combining AI with first-principles technology.

2. Development of domestic first-principles quantum transport software based on DFT+NEGF.

3. High-throughput simulation of materials' photoelectrocatalytic properties and data analysis and mining of their physicochemical descriptors.

4. Theoretical interpretation and simulation in collaboration with experimental groups on applications such as material photoelectrocatalytic performance and ionic/solid-state battery performance.