21世纪学科前沿—An efficient elongation method for large systems and its application to NLO material design
题目： An efficient elongation method for large systems and its application to NLO material design
报告人：Yuriko Aoki 教授
日期及时间：2008 年 3月21 日 15 时30分
地点：中心教学楼620
报告内容摘要：
A theoretical method, which makes us possible to efficiently obtain the electronic states of random polymers by combining oligomers at a time, is proposed. This technique is developed at the both levels of semi-empirical method by incorporating it into MOPAC and ab initio method into GAMESS program packages. The reliability and the efficiency of this method are confirmed by applying mostly to aperiodic systems such as random polypeptides, open-shell system with spin helix, polythiophenes in solvent, and DNA. Its application to NLO material design will be covered.
报告人简介：
Yuriko Aoki系日本九州大学情报基础研究开发中心教授，主要进行量子化学方面的研究，现已在J. Amer. Chem. Soc.，J. Phys. Chem. A，J. Phys. Chem. C.，J. Chem. Phys.，Comput. Lett.上等国际著名杂志发表多篇论文。
主办单位：研究生院
理学院
2008年 3月 19 日
21世纪学科前沿—Ab initio Simulation of Interaction between Light Waves and Conjugated Molecules or Polymers
题目： Ab initio Simulation of Interaction between Light Waves
and Conjugated Molecules or Polymers
报告人：Bernard Kirtman 教授
日期及时间：2008 年 3月21 日 16 时30分
地点：中心教学楼620
报告内容摘要
The interaction between light waves and matter gives rise to a vast array of spectroscopic properties. In this talk we focus on three topics dealing with nonlinear optical properties: (1) the effect of nuclear motion; (2) the theoretical treatment of periodic polymers in the presence of static and dynamic electric fields; and (3) the use of density functional theory for ab initio simulations.
报告人简介
Dr. Kirtman received his Ph.D. from Harvard University in 1960. He was a postdoctoral at the University of Washington (Seattle) and a member of the UC Berkeley faculty before coming to UC Santa Barbara in 1965. He has received the Distinguished Teaching Award of the UCSB Academic Senate (1983) and the ICCMSE 2005 Prize for Theoretical and Computational Chemistry
主办单位：研究生院
理学院
2008年 3月 19 日
21世纪学科前沿—Nonlinear Optical Properties of Molecules and Polymers
题目： Nonlinear Optical Properties of Molecules and Polymers
报告人：顾凤龙 教授
日期及时间：2008 年 3月21 日 14 时30分
地点：中心教学楼620
报告内容摘要（不多于300字）
The coupled-perturbed Hartree-Fock (CPHF) method is introduced to determine the nonlinear optical properties of molecules. For polymers, the Kirtman-Gu-Bishop (KGB) method, which uses vector potential instead of scalar potential, will be presented. The focus is on the electronic contribution of the NLO properties.
报告人简介（不多于200字）：
顾凤龙教授系吉林大学博士毕业生，于05年-07年，07年-09年分别在德国爱尔兰根-纽伦堡大学和加拿大渥太华大学做博士后，现在日本九州大学情报基础研究开发中心工作，特任准教授,主要进行量子化学方面的研究，现已在J. Amer. Chem. Soc.，J. Phys. Chem. A，J. Phys. Chem. C.，J. Chem. Phys.，Comput. Lett.上等国际著名杂志发表多篇论文。
主办单位：研究生院
理学院
2008年 3月 19 日