2015 Rayleigh Medal and Prize

Professor Christopher Pickard, University of Cambridge, for his development of new theories and computational tools for the first principles investigation of matter, which have greatly aided the interpretation of magnetic resonance experiments, have revealed a range of unexpected phenomena in materials at extreme pressures, and increasingly underpin computational materials discovery.

Professor Christopher Pickard

Christopher Pickard is internationally renowned for his development of novel theoretical and computational tools for probing matter at the atomic scale. Based on first principles quantum mechanics, these tools are now used by theorists and experimentalists worldwide. His techniques for searching for unknown structures of materials and for interpreting magnetic resonance spectra have attracted particularly great international attention.

The question behind structure searching is among the most fundamental in all of physics: for a given assembly of atoms, how do those atoms arrange themselves? The long-sought answer is the key to the design of new materials, the understanding of matter at extreme conditions, the fabrication of nanostructures, and much else besides. Pickard’s solution to the challenge, known as Ab Initio Random Structure Searching (AIRSS) is simpler than any other yet proposed, easier to use, and highly effective in practice. Simple though it is, AIRSS has yielded many remarkable discoveries over the past seven years, including new phases of hydrogen, an ionic form of ammonia, structural complexity in aluminium, and the prediction of magnetism in alkali metals. The power of AIRSS is helping to drive the new experimental–theoretical field of materials science at extreme (terapascal) pressures.

Close collaboration between theory and experiment has also inspired Pickard’s innovative techniques for predicting nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR) spectra in solids. NMR has long been a routine experimental technique for probing the local environment of atoms in solids and molecules, but the interpretation of NMR spectra is not always easy. Pickard’s technique for the first principles prediction of NMR spectra, developed with Francesco Mauri, has greatly improved the extraction of information from experimental data, playing a key role in the development of what has become known as “NMR crystallography”.