News

During his visit to Nanyang Technological University (NTU) in Singapore, Prof. Chris Pickard played a leading role in a symposium on AI for materials discovery (https://www.ntu.edu.sg/mse/news-events/events/detail/2026/01/26/flagship/ai-for-materials-discovery-symposium?utm_medium=event&utm_source=linkedin&trk=public_post_comment-text)

Will Galloway has joined the MTG as a new PhD student in October. Dr. JiuYang Shi will collaborate with MTG, he is a postdoc in Prof. Angelos Michaelides group.

Dr. Ryuhei Sato (Assistant Professor at Tokyo University) and Dr. Maélie Caussé attended the 2025 AIRAPT Conference.

Dr. Ruyhei Sato from Tokyo University and Tim Kamsam (PhD student in Utrecht University in Theoretical Physics and Mathematics) visited Material Theory Group this summer for few months !Picture of the MTG (from left to right: Dr. Ruyhei Sato, Kim Kamsma, Dr. Maélie Caussé, Prof. Chris Pickard, Dr. Stefano Racioppi, Kieran Bozier and Dr. Peter Cooke…

MTG group leader Chris Pickard was featured on the American Scientist podcast this month. Access the podcast using this link to hear Chris discuss a range of topics, from future research directions of the group, to pondering structures of solid hydrogen in the Scottish sand dunes.

The first edition CS2PA workshop, a series of hands-on tutorials on Crystal Structure Prediction & Machine-learned potentials was held in Poitiers University (France), (see program of CS2PA)MTG leader Chris Pickard and Dr. Peter Cooke presented the AIRSS/EDDP  of Pr. Chris Pickard et al. during the workshop. Four hands-on tutorial were also given b…

Dr. Pascal Salzbrenner completed his PhD on High-throughput Ab Initio Phase Diagram Prediction in 2025.

The Materials Theory Group was well represented at the Gordon Research at High Pressure Conference in Holderness, New Hampshire, from 14-19 July. This year, the conference was chaired by our group leader, Prof. Chris Pickard.The program covered a wide range of topics, this year focusing on Exploring Matter Beyond Equilibrium. Scientists from around…

Superconductors are a class of materials which show zero resistance and the expulsion of magnetic fields below a critical temperature, Tc. These materials have a wide range of applications, including fusion reactors where efficient power transmission and high magnetic fields are required.Since Kamerlingh Onnes’ discovery in 1911 of superconductivit…

Machine learning is quickly gaining prominence in the field of computational materials science. In the Materials Theory Group, we develop so-called ‘machine learned interatomic potentials’ (MLIPs), which can describe the interactions between atoms in both solids and liquids. MLIPs are trained on vast quantities of data generated using accurate quan…

Superconducting materials have a wide range of applications - from efficient power transmission to the advanced electromagnetics used in MRI machines - due to their loss-free conductivity. Current practical superconductors only exhibit these remarkable properties at temperatures below the so-called critical temperature Tc, which means that practica…

Figure caption: Quantum effects are essential for hydrogen to dynamically explore different configurations. On the left, we see how the hydrogen atoms cover much larger distances at all temperatures when quantum effects are taken into account. On the right, we see that this reflects itself in a much larger spread of hydrogen positions compared to s…

Figure Caption: Pentagonal ice – a two-dimensional form of ice predicted to form when water is squeezed between graphene sheets.Water can be found trapped in nanoscale cavities, for example in biological membranes, or in minerals. This nanoconfined water behaves very differently to the water we use in everyday life, but it is very difficult to expe…

Ben completed his PhD viva last week, covering his work on SHEAP, and he will soon be Dr Shires. Congratulations!

First-principles structure prediction has enabled the computational discovery of materials with extreme, or exotic properties. For example, the dense hydrides, which following computational searches have been found to exhibit high-Tc superconductivity. However, the quantum mechanical calculations that are performed are costly, and limit the number …