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First principles methods for the prediction of structures and chemistry at high pressures have delivered a powerful tool for the computational exploration of dense matter. While early studies focused on the exotic properties of relatively simple systems, typically the elements and binary compounds, much of the matter in the Universe is likely to be found in more complex mixtures. At the same time, the promise of discovering materials with extreme properties relies on the ability of screen a wide variety of compounds. I will reflect on why ab initio random structure searching (AIRSS) is particularly suited to these challenges, and the importance of visualising the vast datasets we are now generating.
Professor Pickard’s research helps the modern scientist “see” and discover the universe at the atomic scale through Quantum Mechanics – from the centres of giant exoplanets, to pharmaceutical compounds, new battery materials and high temperature superconductors. He 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, and Reader in Physics, University of St Andrews. He has held EPSRC Advanced and Leadership Research Fellowships, and a Royal Society Wolfson Research Merit Award. He is a lead developer of the widely used CASTEP computer code, and introduced both the GIPAW approach to the prediction of magnetic resonance parameters and Ab Initio Random Structure Searching (AIRSS). CASTEP has provided a significant source of licencing income for Cambridge Enterprise for over 20 years, while his AIRSS software is freely available through an open source license. In 2015 he won the Rayleigh Medal and Prize of the Institute of Physics, awarded for distinguished research in theoretical, mathematical or computational physics.