[南强讲座] Recent developments in density functional theory: From new functionals to the nature of the chemical bond

2018年11月06日

报告题目:Recent developments in density functional theory: From new functionals to the nature of the chemical bond

报告人: Martin Head-Gordon 教授(美国科学院院士,加州大学伯克利分校Kenneth S. Pitzer杰出教授和美国劳伦斯国家实验室的研究员)

时间: 11月13日(周二)上午10:00

地点: 卢嘉锡楼202报告厅

报告摘要:

Density functional theory (DFT) is the most widely used electronic structure theory. Crucial to its future is the problem of designing functionals with improved predictive power. I shall describe a new approach to functional design, “survival of the most transferable”, and show how the resulting functionals offer greatly improved accuracy relative to existing functionals of a given class. As a counterpoint to this vital numerical development, I will describe a new energy decomposition analysis (EDA) approach to obtaining physical insight into DFT calculations of chemical bonds and non-bonded molecular interactions. I will present several examples, such as the triplex between vinyl alcohol radical cation, formaldehyde and water, which is a rearranged form of the glycerol radical cation. I will also use the EDA to explore the origin of the chemical bond, a question which is still controversial.

报告人简介:

Martin Head-Gordon教授是著名的理论化学家,Q-Chem公司的技术顾问。他原籍澳大利亚,于1983和1985年获澳大利亚Monash University获得本科和硕士学位,之后来到Carnegie Mellon University攻读博士学位,师从John Pople, 发展了很多实用的技术,包括Head-Gordon-Pople方法进行积分计算以及轨道优化的轨道旋转图象,并于1989年获得博士学位。Martin Head-Gordon教授的研究主要集中在新的电子结构理论的发展及高效算法的实现。他发展了用于密度泛函理论计算的线性缩放方法,发展了新的电子激发态计算方法,并促进了电子相关方法的研究进展。Martin Head-Gordon教授于1998年获得国际量子分子科学奖,并在2011年当选美国文理科学院 (AAAS) 院士,2015年当选美国科学院院士。