SEMINAR: Bayliss Seminar series:Crystal structure prediction and functional materials discovery

Abstract: Crystal structure prediction (CSP) can provide invaluable insight and direction for the discovery and creation of functional materials, and is a prime example of high-throughput, large scale calculations on high performance computing (HPC) systems. This talk will focus on current methods for crystal structure prediction employed in the Day group at the University of Southampton, and their application to the goals of the LRC centre for functional materials design, examining several molecular and their porous (and dense) forms.