Prof. Chris J. Pickard of the University of Cambridge will give a plenary talk at PASC16 Conference on Thursday 9th June afternoon on “Random Explorations of Material Structure Space”:
“The use of stochastic optimization strategies for first principles structure prediction is now well established. There are many examples of these techniques making genuine discoveries. Ab Initio Random Structure Searching (AIRSS), in which initial starting structures are randomly generated and relaxed repeatedly, is extremely simple, reliable and suited to high throughput computation. Typical functional materials are ternary, or quaternary compounds. It is important to perform a search over compositional space as thoroughly and broadly as possible. I will discuss how AIRSS may be used to do this, paying particular attention to pulling apart structures we have already found, to make new, random ones”.
Graphene grain boundary structure between armchair and zigzag regions. The red transparent region marks the interface between the two grains, forming a continuous chain of pentagons and heptagons in the otherwise pristine graphene (G Schusteritsch and C J Pickard, Predicting interface structures: From SrTiO3 to graphene, Physical Review B, 2014)
Chris Pickard is the inaugural Sir Alan Cottrell Professor of Materials Science in the Department of Materials Science 
and Metallurgy, University of Cambridge. Previously he was Professor of Physics, University College London (2009-2015), and Reader in Physics, University of St Andrews (2006-2008). He has held both EPSRC Advanced and Leadership Research Fellowships, and is currently a Royal Society Wolfson Research Merit Award holder (2015). He is a lead developer of the widely used CASTEP code, and introduced both the GIPAW approach to the prediction of magnetic resonance parameters and Ab Initio Random Structure Searching. In 2015 he won the Rayleigh Medal and Prize of the Institute of Physics.