Christopher James Pickard | Researchers

Christopher James PickardPrincipal Investigator, Ph.D.

Job	Principal Investigator, WPI-AIMR Sir Alan Cottrell Professor of Materials Science, University of Cambridge President and Fellow, Christ’s College, University of Cambridge
Group	Mathematical Science Group
Laboratory	Materials Theory Group
Address	Department of Materials Science & Metallurgy, University of Cambridge 27 Charles Babbage Road, Cambridge CB3 0FS
E-Mail	cjp20@cam.ac.uk

Machine-learned interatomic potentials – ephemeral data-derived potentials (EDDPs)
Ab initio random structure searching (AIRSS) and first-principles crystal structure prediction
Computational discovery and design of functional materials – battery electrodes, pharmaceutical solids and superconductors
Matter under extreme conditions – dense hydrides, high-temperature superconductivity and planetary interiors
First-principles theory of NMR and EPR spectroscopy in solids

Ab initio random structure searching. C. J. Pickard & R. J. Needs, Journal of Physics: Condensed Matter 23, 053201 (2011)
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system. I. Errea, M. Calandra, C. J. Pickard, J. R. Nelson, R. J. Needs, Y. Li, H. Liu, Y. Zhang, Y. Ma & F. Mauri, Nature 532, 81–84 (2016)
Reproducibility in density functional theory calculations of solids. K. Lejaeghere et al., Science 351, Issue 6280 (2016)
Ephemeral data derived potentials for random structure search. C. J. Pickard, Physical Review B 106, 014102 (2022)
Beyond theory-driven discovery: introducing hot random search and datum-derived structures. C. J. Pickard, Faraday Discussions 256, 61 (2025)

06/02/2025 Press Releases New Hydrogenation Reaction Mechanism for Superhydride Revealed by Machine Learning
06/28/2021 Research Highlights Grain-boundary structure: When microscopy and theory stretch beyond two dimensions
03/26/2018 In the Spotlight New beginnings in materials science and spintronics