报告题目：Nonadiabatic molecular photodynamics:an ab initio quantal treatment

报告人：Köppel, Horst     Theoretische Chemie, Universität Heidelberg    
报告时间：11月21日 21:00（北京时间）
报告地点：Zoom Meeting    会议号: 812 2430 0728  密码: 1121
主办单位：原子与分子物理研究所

报告摘要：

The paradigmatic role of conical intersections of potential energy surfaces1 for nonadiabatic excited-states dynamics is reviewed briefly. In the literature the theoretical treatment of the dynamics is often  based on classical trajectory calculations. To correctly capture quantal effects, which are especially important when surface hops occur, we instead rely on wavepacket propagation techniques such as the Multiconfiguration Time-dependent Hartree (MCTDH) method2. In combination with the linear vibronic coupling approach1 this provides a versatile tool to partly overcome the challenges resulting from the exponential scaling and related problems.In the talk, the general considerations are illustrated by suitable examples to highlight the most relevant phenomena. These are taken from our work on the UV excitation spectra of small polyenes3,4 and on photoelectron and pump-probe spectra of benzene5,6, featuring more than two strongly coupled electronic states.

参考文献:
1 W. Domcke, D.R. Yarkony, and H. Köppel (Eds.), Conical Intersections: Theory, Computation and Experiment (World Scientific, Singapore, 2011).
2 M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
3 B. Nikoobakht, D. Dreuw and H. Köppel, Chem. Phys. 515, 654 (2018).
4 B. Nikoobakht, R. Hakim, M. Menger and H. Köppel, Mol. Phys. 120, e2132186 (2022).
5 M.C. Galbraith, S. Scheit, …. , H. Köppel and J. Mikosch, Nat. Commun. 8, 1018 (2017)
6 S. Scheit, S. Goswami, H.-D. Meyer and H. Köppel, Comp. Theor. Chem. 1150, 71 (2019).

报告人简介：Horst Köppel教授1979年取得博士学位后，长期在海德堡大学进行研究工作。他是研究Jahn-Teller效应的权威专家，作为编辑出版过多部关于Jahn-Teller的著作，其中包括2004年和2011年在world scientific出版社发表的名为conical intersection的两本专著。他和他的合作者们提出用以解决Jahn-Teller和pseudo Jahn-Teller效应的linear vibronic coupling model以发现者的名字被命名为KDC model。他的总引用数超过16000次，单篇最高引用超过2000次（[Adv. Chem. Phys. 57, 59 (1984)]）。