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New Approaches to Predicting and Understanding the Electronic Structure of Molecules

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The ab initio computation of molecular electronic structure - whether through density functionals or correlated wavefunctions - is very widely and successfully used for the prediction of structure, properties and reactivity. However, the application to systems where electron correlation effects are strong, for example when chemical bonds are broken, or in multiple-open-shell systems such as molecular magnets, remains a significant challenge. Standard approaches based on a single dominant configuration, which are polynomial scaling in their resource demands, do not work well when there are many equally-important configurations. More general approaches are typically factorial scaling and therefore difficult to deploy on all but very small molecules. In this talk, I will demonstrate some new approaches to this problem and discuss computational aspects of their deployment.

Bio

Peter Knowles is Professor of Theoretical Chemistry at Cardiff University, where he has been since 2004, including a period as Head of School (2009-2013). He previously held a chair at the University of Birmingham (1995-2004), a lectureship at the University of Sussex (1989-95), and an SERC Advanced Research Fellowship at the University of Cambridge (1987-89). His Cambridge PhD was followed by postdoctoral work in Cambridge and at the University of Western Ontario. His research interests are in calculating from first principles the quantum electronic structure of molecules, in order to provide quantitative predictions of structure, bonding, properties and reactivity of molecular matter. He has contributed to the development of many of the standard methods of computational quantum chemistry and is a lead author of the widely-used Molpro software package. His research has been recognized through the award of the Royal Society of Chemistry Harrison, Marlow and Computational Chem awards.

Speaker

Peter Knowles

Date

Thursday, September 11, 2014

Time

1 - 2 pm

Location

Laufer Center Room 101