Abstract：
Understanding structures, energetics and dynamics of large systems at the quantum mechanical level has been the goal of many scientists for decades. Due to the exponential scaling of conventional methods for solving the Schrödinger (or equivalent) equations, some efficient methods have been developed. Such methods can be classified into two types. One type of methods keep the complexity of the system Hamiltonian and solve it approximately by some elegant ways.1 The other type of methods focus on how to derive a reduced dimensional Hamiltonian with some reasonable approximations.2-3 In this talk I will introduce two methods which are possibly applicable to large systems, and give applications to quantum simulations of molecular systems.1 The two methods belong to the above mentioned two types, respectively. One is to diagonalize high dimensional Hamiltonians iteratively.1 The other one is to get reduced dimensional Hamiltonians based on the reaction path/surface Hamiltonian theory.2-3
References:
1) Y. Yang, Sci. Rep. 7, 41263, (2017)
2) W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72,99 (1980)
3) Y. Yang, X. Liu, M. Meuwly, L. Xiao and S. Jia, J. Phys. Chem. A 116, 11134 (2012)
报告人简介：
杨勇刚，山西大学激光光谱研究所教授。2002年本科毕业于北京师范大学物理系，2005年硕士毕业于中科院半导体所，2008年博士毕业于德国柏林自由大学化学系，2009-2011年期间在瑞士巴塞尔大学化学系做博士后，之后曾在台湾原子分子研究所、美国华盛顿大学做访问学者，现就职于山西大学激光光谱研究所、量子光学国家重点实验室。主要研究方向为分子振动光谱与动力学的量子力学模拟，在Angew. Chem.、Phys. Rev. Lett.、J. Chem. Phys.等杂志上发表SCI论文40余篇，总引用400余次。
