通知公告
11月18日|分子激發(fā)態(tài)的計算方法研究
報告題目：分子激發(fā)態(tài)的計算方法研究
報告人： 索兵兵 副研究員
西北大學現(xiàn)代物理研究所
時間安排：2016年11月18日9：30
地點：近代物理所5號樓911會議室
索兵兵，男，西北大學現(xiàn)代物理研究所，副教授。索兵兵于1999年本科畢業(yè)于西北大學物理系，隨后進入西北大學現(xiàn)代物理研究所攻讀碩士學位，從事數(shù)學物理和場論的研究。從2002年9月起，進入西北大學現(xiàn)代物理研究所攻讀博士學位，期間致力于空穴粒子對應的圖形酉群MRCI程序的開發(fā)及并行化工作。2005年7月到2006年12月，赴美國加州州立大學東灣分校(California State University – East Bay)數(shù)學與計算機科學系訪問，從事III-V族半導體團簇和過渡態(tài)金屬化合物的電子結(jié)構(gòu)，激發(fā)態(tài)和光譜性質(zhì)的研究。 自2007年3月起，索兵兵在西北大學現(xiàn)代物理研究所工作。2010年1月，加入北京大學化學與分子工程學院劉文劍教授領導的BDF研究組，負責基于高斯積分的量子化學程序研究與開發(fā)工作。目前的主要工作有：多參考態(tài)電子相關(guān)理論；線性標度的電子相關(guān)理論與算法；原子與分子激發(fā)態(tài)、光譜；高性能計算在量子化學中的應用等。
Title: “Recent progress on methods to study the molecular excited state”
Abstract: The electron excited states of a molecule play an important role in many areas of chemical and physical processes such as the electron and energy transfers in the light harvesting systems, photo-chemistry reaction and absorption, emission spectra of molecules etc. In this lecture, I will introduce some quantum chemistry methods that are used to calculate molecular electron excited states. For small molecules, MRCI is regard as the most reliable method for molecules that have the complicated electron structure. I will report our new progress on developing the internal contracted MRCI (icMRCI) based on graphical unitary group approach (GUGA). Some examples will be presented. For medium or large molecules, TDDFT is already used as a workhorse because it is much computational efficient. However, UTDDFT from UKS reference state suffers from the spin-contaminated problem in studying the open-shell molecules due to the incomplete configuration space generated from single excitation. We have developed a spin-adapted TDDFT method to solve such problem. Here, several open shell transition metal compounds are calculated via SA-TDDFT and icMRCI that illustrates SA-TDDFT can give reliable result if some well-known limitations of TDDFT are avoided carefully.
