姓名:曾雄志
职称:副教授
单位:精准智能化学全国重点实验室
邮箱:xzzeng@ustc.edu.cn
主要围绕量子计算化学与智能模拟开展研究，形成“理论方法—算法实现—软件工具—交叉应用”的整体路线：在量子计算化学算法方面，发展了基于大模型的选择性组态相互作用方法平台 HAAR-SCI，面向大活性空间强关联体系发展高效的组态选择与波函数表示方法，并针对NISQ条件下误差来源、误差缓解有效性与可验证性评估等关键问题推进实用量子算法与误差控制框架；在动力学与反应微观机理方面，贯通高精度电子结构、势能面构建与反应通量/动力学理论，聚焦金属催化与电化学等复杂界面多通道反应过程的定量机理解析，并与数据驱动势能模型结合提升预测能力；在二维材料方向，基于第一性原理与相关多体方法对低维材料的结构稳定性、电子结构与功能性质进行计算表征与预测，结合机器学习模型提高筛选效率，为材料设计提供理论支撑。
1. Junying Yan†, Chenxiao Jiang†, Xiongzhi Zeng†, Wanjie Song, Jie Yang, Xiaolin Ge, Liang Wu, Zhengjin Yang, Zhenyu Li*, Yaoming Wang*, Tongwen Xu*. Synthesis of deuterated acids and bases using bipolar membranes. Nature, , 2025, 643, 961-966.
2. Buhang Chen,†, Xiongzhi Zeng†, Zhetong Liu, Wenlong Dong, Ding Pei, Huan Wang, Yanyan Dong, Chengjin Wu, Xiaoyin Gao, Hanbo Xiao, Han Gao, Hang Jia, Aiheng Yuan, Jinlong Du, Heng Chen, Haiyang Liu, Congwei Tan, Jianbo Yin, Zhongkai Liu, Luqi Liu, Peng Gao, Kostya S. Novoselov, Hailin Peng, Zhenyu Li,*, Luzhao Sun,*, Zhongfan Liu*. Edge-feeding synchronous epitaxy of layer-controlled graphene films on heterogeneous catalytic substrates. Nat. Commun . 2025, 16, 5490.
3. Hao Zhang, Xiongzhi Zeng*,Zhenyu Li*,Yi Zhou*. Hamiltonian-Guided Autoregressive Selected-Configuration Interaction Achieves Chemical Accuracy in Strongly Correlated Systems. J. Chem. Theory Comput. 2025, 21, 24, 12622–12633.
4.Xiongzhi Zeng, Yi Fan, Jie Liu, Zhenyu Li*, and Jinlong Yang, Quantum Neural Network Inspired Hardware Adaptable Ansatz for Efficient Quantum Simulation of Chemical Systems, J. Chem. Theory Comput. 2023, 19, 23, 8587–8597.
5.Xiongzhi Zeng,Huili Zhang, Shizheng Zhang, Pei Liu, Kehuan Linghu, Jiangyu Cui, Xiaoxia Cai∗,Jie Liu∗, Zhenyu Li∗, and Jinlong Yang, Accurate Chemical Reaction Modeling on a Noisy Intermediate-Scale Quantum Computer with an Active Space-Based Workflow. J. Phys. Chem. Lett. 2025, 16, 45, 11709–11716.