报告题目：Fundamental aspects of the molecular dynamicssimulations

报告人：朱超原 教授

报告时间：2016年5月16日（周一）15:00-16:00

报告地点：逸夫楼C座314会议室

摘要：Born-Oppenheimer approximation that separatesslow nuclear motion with fast electronic motion is essential for numericallysolving Schrödinger equations and thus it introduces potential energy surfaces.For large scale molecular dynamical simulations, nuclear motions are treated asclassical trajectories adiabatically moving on the potential energy surfaceswhich are far more complicated in topology. Force field is one of popularpotential energy surfaces that lead to some successful application in bio-moleculelike DNA dynamics. However, various approximations are introduced for dealing with trajectoriesmoving from one potential energy surfaces to another. What we gain and what welose with many approximations introduced for (non-)Born-Oppenheimer moleculardynamical simulations.

报告人简介：朱超原教授先后于中科院上海原子核研究所和日本Institute forMolecular Science and the Graduate University for Advanced Studies获得核物理和物理化学两个博士学位，2005年起就职于台湾国立大学分子科学研究院，主要从事化学反应动力学理论、量子化学等方面的研究工作。朱超原教授从事化学反应中非绝热过程的问题研究多年，在国际学术期刊上发表SCI 论文90余篇, 被引用1500 余次，在该领域具有广泛影响。创建了在反应动力学领域应用广泛的Zhu-Nakamura 理论，首次推导出分子光谱及速率的非谐效应(anharmonic effect)的解析表达式。此两项理论目前已被广泛应用于生物、化学、物理、和材料科学等方面的科学研究。