报告题目：Recent progress onmethod to study the molecular excited state

报告人：索兵兵 博士

报告时间：2016年1月5日（周二）15:00

报告地点：逸夫楼C座314会议室

摘要：The electron excitedstates of a molecule play an important role in many areas of chemical andphysical processes such as the electron and energy transfers in the lightharvesting systems, photo-chemistry reaction and absorption, emission spectraof molecules etc. For small molecular studies, the high-level multi-referencecorrelation theories such as MRCI and MRPT2 are regarded as most reliablemethods and have be intensively used in such field. However, it is not easy todevelop an efficient MRCI/MRPT2 program. This lecture will report our newprogress on developing the internal contracted MRCI (icMRCI) based on graphicalunitary group approach (GUGA). Formedium or large molecules, TDDFT is already used as a workhorse because it ismuch computational efficient. However, UTDDFT from UKS reference state suffersfrom the spin-contaminated problem in studying the open-shell molecules due tothe incomplete configuration space generated from single excitation. We havedeveloped a spin-adapted TDDFT method to solve such problem. Here, several openshell transition metal compounds are calculated via SA-TDDFT and icMRCI thatillustrates SA-TDDFT can give reliable result if some well-known limitations ofTDDFT are avoided carefully.

报告人简介：索兵兵，男，西北大学现代物理研究所，副教授。索兵兵于1999年本科毕业于西北大学物理系，随后进入西北大学现代物理研究所攻读硕士学位，从事数学物理和场论的研究。从2002年9月起，索兵兵进入西北大学现代物理研究所攻读博士学位，期间致力于空穴粒子对应的图形酉群MRCI程序的开发及并行化工作。2005年7月到2006年12月，索兵兵赴美国加州州立大学东湾分校(California State University –East Bay)数学与计算机科学系访问，从事III-V族半导体团簇和过渡态金属化合物的电子结构，激发态和光谱性质的研究。 自2007年3月起，索兵兵在西北大学现代物理研究所工作。2010年1月，加入北京大学化学与分子工程学院刘文剑教授领导的BDF研究组，负责基于高斯积分的量子化学程序研究与开发工作。目前的主要工作有：多参考态电子相关理论；线性标度的电子相关理论与算法；原子与分子激发态、光谱；高性能计算在量子化学中的应用等。