Nicholas Mayhall

February 10, 2015 - 11:00am
Wright Rieman Auditorium

"Heisenberg spin couplings are difficult but not impossible:

Ab initio Quantum Chemistry for multiradical molecules"

Spring 2015 Colloquium Series

Speaker: Nicholas Mayhall
Department of Chemistry
University of California Berkeley
Abstract: Molecules containing multiple unpaired electrons are important for a range of chemical or technological applications (single-molecule magnetism, artificial photosynthesis, etc). Computational studies of these types of molecules have the potential to provide significant advances in terms of both our understanding and our ability to predict important properties. However, the current set of available electronic structure methods are not yet capable of reliably modeling large multiradical systems. In this talk, I will discuss some of the new computational methods that we have developed for treating these systems, and emphasize a very simple strategy for using existing ab initio methods for studying large multiradical complexes.
Poster: PDF
Host: Professor Karsten Krogh-Jespersen
~ Coffee/tea will be served prior to lecture ~