Oxford Events, the new replacement for OxTalks, will launch on 16th March. From now until the launch of Oxford Events, new events cannot be published or edited on OxTalks while all existing records are migrated to the new platform. The existing OxTalks site will remain available to view during this period.
From 16th, Oxford Events will launch on a new website: events.ox.ac.uk, and event submissions will resume. You will need a Halo login to submit events. Full details are available on the Staff Gateway.
First principles methods for the prediction of the structures and chemistry of materials have delivered a powerful tool for computational exploration. 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.1 At the same time, the promise of discovering materials with extreme properties relies on the ability of screen a wide variety of compounds.[2,3] I will reflect on why ab initio random structure searching (AIRSS) is particularly suited to these challenges, and the importance of visualising4 and exploiting5 the vast datasets we are now generating.
[1] Conway, Lewis J., Chris J. Pickard, and Andreas Hermann. “Rules of formation of H-C-N-O compounds at high pressure and the fates of planetary ices.” Proceedings of the National Academy of Sciences 118, no. 19 (2021).
[2] Lu, Ziheng, Bonan Zhu, Benjamin WB Shires, David O. Scanlon, and Chris J. Pickard. “Ab initio random structure searching for battery cathode materials.” The Journal of Chemical Physics 154, no. 17: 174111 (2021).
[3] Shipley, Alice M., Michael J. Hutcheon, Richard J. Needs, and Chris J. Pickard. “High- throughput discovery of high-temperature conventional superconductors.” Phys. Rev. B 104, 054501 (2021).
[4] Shires, Ben W.B., and Chris J. Pickard. “Visualising energy landscapes through manifold learning”, Phys. Rev. X 11, 041026 (2021)
[5] Chris J. Pickard, “Ephemeral data derived potentials for random structure search”, Phys. Rev. B 106, 014102 (2022)
