报告题目：个人简介－－计算量子化学的应用研究
报告人：Rika Kobayashi
报告时间：5月12日周四9:00
报告地点：校本部E106会议室，永利量子与分子结构国际中心SHU ICQMS
邀请人：Jeffrey Reimers，任伟
报告摘要:
* ANU Supercomputer Facility, Leonard Huxley Bldg 56, Mills Rd, Canberra, ACT, 2601, AUSTRALIA
Email: Rika.Kobayashi@anu.edu.au
It is impossible to cover the full range of capabilities of computational quantum chemistry in a single talk so I present an introduction to the state of the art and capabilities from the perspective of my experience. This is a very personal viewpoint which as well as providing a beginner’s introduction to the field demonstrates my interests and skills to any interested collaborators.. Basic theory for commonly used ab initio quantum chemical methods is presented, such as self-consistent field theory, density functional theory and electron correlation methods illustrated with examples from my own research: application of CAM-B3LYP to charge transfer problems [1,2,3] and coupled cluster theory [4].
1.. R. Kobayashi and R. D. Amos, Chem. Phys. Letters 420, 106 (2006).
2. Z.-L. Cai, M. J. Crossley, J. R. Reimers, R. Kobayashi and R. D. Amos, J. Phys. Chem. B 110, 15624 (2006).
3. R. D. Amos and R. Kobayashi, Molecular Physics 113, 1674-1681 (2015).
4.. R. Kobayashi, J. Phys. Chem. A, 116, 4987 (2012).
