一、报告题目：Modeling, Calculating, Analyzing Multidimensional Vibrational Spectroscopies: HEOM Approach
二、报告人：Yoshitaka Tanimura 教授
三、时 间：2025年3月24日（周一）上午10:00-11:30
四、地 点：A4-216
报告摘要：Spectral line shapes in the condensed phase contain information about various dynamic processes that modulate the transition energy, such as microscopic dynamics, inter- and intramolecular couplings, and solvent dynamics. In this short talk I will present the theoretical foundations of multidimensional spectroscopy. Then I will explore and describe the role of different physical phenomena that arise from the peculiarities of dissipative dynamics in multidimensional spectra. The methodology will be illustrated by calculating multidimensional signals for water in 2D infrared, 2D THz-Raman, and 2D IR-Raman spectra obtained from an equilibrium-non-equilibrium hybrid MD simulation algorithm.[1] These signals are analyzed in terms of anharmonicity and nonlinear polarizability of vibrational modes using a Brownian oscillator (BO) model with linear-linear and square-linear system-bath interactions[2,3] from the quantum hierarchical Fokker-Planck equations (QHFPE) approach for non-Markovian noise. All characteristic 2D profiles of the signals obtained from MD are reproduced by the LL+SL BO model, indicating that this model captures the essential features of the inter- and intra-molecular motion.[4,5]
REFERENCES
[1] T. Hasegawa and Y. Tanimura, Nonequilibrium molecular dynamics simulations with a backward-forward trajectories sampling for multidimensional infrared spectroscopy, J. Chem. Phys. 128, 064511 (2008).
[2] H. Ito and Y. Tanimura, Simulating two-dimensional infrared-Raman and Raman spectroscopies for intermolecular and intramolecular modes of liquid water, J. Chem. Phys. 144, 074201 (2016).
[3] S. Ueno and Y. Tanimura, Modeling intermolecular and intramolecular modes of liquid water using multiple heat baths: Machine-learning approach, J. Chem. Theory Comput. 16, 2099 (2020).
[4] H. Takahashi and Y. Tanimura, Discretized hierarchical equations of motion in mixed Liouville-Wigner space for two-dimensional vibrational spectroscopies of liquid water, J. Chem. Phys. 158, 044115 (2023)
[5] H. Takahashi and Y. Tanimura, Simulating two-dimensional correlation spectroscopies with third-order infrared and fifth-order infrared-Raman processes of liquid water, J. Chem. Phys. 158, 124108 (2023)
报告人简介：谷村吉隆（Yoshitaka Tanimura），出生于1960年。他是庆应义塾大学新成立的物理系的首位博士生，也是以线性响应理论著称的久保龙吾的关门弟子。1989年，他在伊利诺伊大学Peter Wolynes 教授门下从事博士后研究，1991年在罗切斯特大学Shaul Mukamel 教授门下从事博士后研究。之后，他于1994年成为分子科学研究所副教授，2003 年成为京都大学理学院化学系教授。
他的主要成就包括： 1993年与 Shaul Mukamel 教授共同提出了二维光谱学理论， 开创了今天的超快相干多维光谱学； 1989年，他还是久保的学生时，就推导出了层次方程 (HEOM)，以非微扰、非马尔可夫、严谨的方式解决了开放量子动力学系统的各种量子力学问题。他和他的学生及合作者一直在理论上探索与上述两者相关的各种问题，并为实验和理论研究人员提供了各种建议。他热衷于在他最喜欢的寿司店招待访问京都的各种研究人员，因此常被称为“寿司教授”。
欢迎广大师生参加！联系人：苏玉国
