时间：2023年3月28日（周二）下午 16:00-17:30

Time：16:00-17:30 , Tuesday, March 28th , 2023

主持人: 西湖大学理学院PI 窦文杰 博士

Host: Dr. Wenjie Dou, PI of School of Science, Westlake University

地址：西湖大学云谷校区E10-201阶梯教室

Venue: E10-201, Yungu Campus, Westlake University

刘剑

北京分子科学国家研究中心，北京大学化学与分子工程学院理论化学研究所

Prof. Jian Liu

Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University

主讲人/Speaker：

Jian Liu received his B.S. from the University of Science & Technology of China and Ph.D. from the University of Illinois at Urbana–Champaign. He then did postdoctoral work at the University of California, Berkeley, and was a research associate at Stanford University before he joined Peking University. His research interests have been focused on the development of trajectory-based methods for studying quantum statistics and dynamics of complex (large) molecular systems. Jian Liu was a recipient of the Chinese Chemical Society Tang Au-Qing Youth Award in Theoretical Chemistry (2015), the 2018 QSCP Promising Scientist Prize of CMOA (Centre de Mécanique Ondulatoire Appliquée), and the 2019 Pople Medal of the Asia-Pacific Association of Theoretical & Computational Chemists.

讲座摘要/Abstract:

We report recent progress on quantum statistics and dynamics with the phase space formulation with coordinate-momentum variables. The first part is focused on path integral molecular dynamics for quantum statistics for molecular systems [1-3]. We employ the Kolmogorov operator and the phase space evolution operator to develop a unified framework that covers both stochastic and deterministic thermostats in path integral molecular dynamics (PIMD). In this framework, most conventional PIMD algorithms proposed in the literature can then be unified in the “side”/“end” schemes. More importantly, the “middle” scheme for PIMD introduced by us significantly improves the sampling efficiency as well as accuracy for general molecular systems. In the second part, we show a novel general coordinate-momentum phase space formulation of quantum mechanics for nonadiabatic systems where a finite number of discrete electronic states are mapped onto constraint space and nuclear degrees of freedom are mapped onto infinite space [4-11].  It is shown that the conventional zero-point-energy parameter should be interpreted as a special case of a commutator matrix in the comprehensive phase space mapping Hamiltonian for nonadiabatic systems. The exact phase space mapping theory offers a framework to develop new practical approximate nonadiabatic dynamics approaches. We demonstrate applications that range from gas-phase to condensed-phase systems.

References

[1] J. Liu, D. Li, X. Liu, J. Chem. Phys. 145, 024103 (2016)

[2] Z. Zhang, X. Liu, Z. Chen, H. Zheng, K. Yan, J. Liu, J. Chem. Phys. 147, 034109 (2017)

[3] X. Liu, J. Liu, J. Chem. Phys. 148, 102319 (2018)

[4] J. Liu, J. Chem. Phys. 145, 204105 (2016)

[5] J. Liu, J. Chem. Phys. 146, 024110 (2017)

[6] X. He, J. Liu, J. Chem. Phys. 151, 024105 (2019)

[7] X. He; Z. Gong, B. Wu, J. Liu, J. Phys. Chem. Lett. 12, 2496–2501 (2021)

[8] X. He; B. Wu, Z. Gong, J. Liu, J. Phys. Chem. A 125, 6845–6863 (2021)

[9] J. Liu, X. He, B. Wu, Acc. Chem. Res. 54, 4215-4228 (2021)

[10] X. He, B. Wu, Y. Shang, B. Li, X. Cheng, J. Liu, Wiley Interdiscip. Rev. Comput. Mol. Sci. 12(6), e1619 (2022)

[11] B. Wu, X. He, X. Cheng, Y. Shang, J. Liu, J. Phys. Chem. Lett. (invited perspective)

讲座联系人/Contact:

理学院，陈艳艳，邮箱：chenyanyan@westlake.edu.cn

School of Science, Yanyan Chen, Email: chenyanyan@westlake.edu.cn