我们使用包括机器学习在内的先进原子模拟技术，通过开发理论方法和算法来研究物质在极端压力、温度和应变条件下的结构与相变过程。
主要的研究兴趣包括：
行星深部的结构和动力学过程
形核与玻璃弛豫模拟方法
功能材料预测
地球深部研究：模拟地核物质在极端条件下的物性与相变过程，理解地球与行星深部结构的形成和演化
"Two-step nucleation of the Earth's inner core" PNAS (2022)
"PBE-GGA predicts the B8-B2 phase boundary of FeO at Earth's core conditions" PNAS (2023)
"Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition" Geophys. Res. Lett. (2023)
"Iron-rich Fe–O compounds at Earth’s core pressures" The Innovation (2023)
"Unveiling the effect of Ni on the formation and structure of Earth's inner core" PNAS (2024)
"Deep-learning-based prediction of the tetragonal→cubic transition in davemaoite" Geophys. Res. Lett. (2024)
动力学模拟：开发算法加速相变模拟和相图计算，理解物质的结构与动力学关联
"Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach" Phys. Rev. Lett. (2018)
"Predicting Complex Relaxation Processes in Metallic Glass" Phys. Rev. Lett. (2019)
"Mobility percolation as a source of Johari-Goldstein relaxation in glasses" Phys. Rev. B (2023)
材料预测: 搜索具有特定功能性的稳定材料
"Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides" J. Am. Chem. Soc. (2024)
"Prediction of Van Hove singularity systems in ternary borides" npj Comput. Mater. (2023)
"High-throughput screening of strong electron-phonon couplings in ternary metal diborides" Inorg. Chem. (2022)
"Electron-phonon coupling strength from ab initio frozen-phonon approach" Phys. Rev. Materials 1 (2022)
"Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model" ACS Nano (2020)
