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报告题目：Nonadiabatic Dynamics, Machine Learning and Time-Resolved Pump-Probe Spectra

报告时间：2025-05-27 14:30

报告人： 兰峥岗 教授

华南师范大学

报告地点：卢嘉锡楼202报告厅

转播地点：翔安校区能源材料大楼3号楼会议室1，漳州校区生化主楼307教室

报告摘要：

Nonadiabatic dynamics widely exist in photophysics, photochemistry and photobiology. We tried to develop theoretical approaches to study the photoinduced nonadiabatic dynamics. A few topics will be discussed.

We combined the doorway-window representation of the nonlinear response theories and ab initio nonadiabatic dynamics to simulate the time-resolved pump-probe spectra, including both transient absorption spectra and time-resolved fluorescence spectra. Two interesting examples, including photoinduced energy transfer and photoisomerization, are discussed.

We tried to combine deep leaning method and numerical accurate quantum dynamics approach to simulate the long-time quantum evolution of open quantum system. This approach allows us to obtain the evolution of reduced density matrix of open quantum system with a low computational cost. It demonstrates that the deep learning approach is the important tool to speed up the long-time quantum evolution. The similar time-series analysis tool can also be used to propagate all nuclear and electronic degrees of freedom in the trajectory evolution of the SQC-MM dynamics.

We showed the possibility to analyze the geometrical evolution of trajectory-based nonadiabatic molecular dynamics by the unsupervised machine learning and big data analysis, particularly the dimensionality reduction techniques. These approaches allow us to extract the major molecular motion from the very complicated time-dependent evolution from many trajectories without pre-knowledge of reaction pathway of excited state reactions. This opens a very interesting research topic in the future.

报告人简介：

  兰峥岗，教授，博士生导师，华南师范大学环境研究院领军人才，曾为中科院“百人计划”入选者。本科毕业于中国科学技术大学，硕士毕业于中国科学院化学研究所，德国慕尼黑工业大学博士。德国慕尼黑工业大学博士后，德国马普学会碳研究所博士后、研究科学家。承担国家自然科学基金委若干项目以及省级项目等。研究内容涉及理论化学的模拟方法发展，以及理论计算化学在环境、材料等学科中的应用，在PNAS，Angew Chemie, JPC Lett/A/B/C, JACS等杂志发表了SCI论文约80篇，受到了国际学术界的广泛关注。

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