skip to content

Materials Theory Group



Dr Bartomeu  Monserrat
Gianna Angelopoulos Lecturer in Computational Materials Science
Professor Chris J Pickard
Sir Alan Cottrell Professor of Materials Science
+44 (0)1223 334338


Lewis Conway
Postdoctoral Research Associate
Research Associate
Ms Nichola  Daily
Group Secretary, Administration
Postdoctoral Research Associate
Postdoctoral Research Associate
Dr Yun  Liu
Postdoctoral Research Associate
Dr W. Chuck Witt
Junior Research Fellow (Christ's College)
Schmidt Science Fellow
+44 (0)1223 334335

Graduate Students

 Arjun  Ashoka
PhD student, Gates Scholar and Winton Scholar
 Alan  Bowman
PhD student, Winton Scholar
 Ivona  Bravić
PhD student
+44(0)1223 3 36073
 Siyu  Chen
PhD student, EPSRC CDT in Computational Methods in Materials Science
 Yuchen  Hu
PhD student, EPSRC and Trinity Henry-Barlow Scholarship
 Gunnar  Lange
PhD student, Aker Scholar
 Bo  Peng
PhD student, Winton Scholar
 Ben  Shires
PhD student, EPSRC CDT in Computational Methods in Materials Science
+44 (0)1223 334335
 Bonan  Zhu
Affliated Member


Associate Professor Kazuto  Akagi
Associate Professor, Materials Physics Group, M. Kotani Laboratory


Prof Defang  Duan
Associate Professor of Jilin University
Dr Ziheng  Lu
Postdoctoral Research Associate
Dr. Hisao  Nakamura
Senior Research Scientist, Research Center for Computational Design of Advanced Functional Materials, AIST, Japan
+44 (0)1223 334335
Dr Joseph  Nelson
Postdoctoral Research Associate
AIMR Joint Centre Scientist
Postdoctoral By-Fellow, Churchill College
+44 (0)1223 334335
Dr Zhun-Yong  Ong
Dr Georg  Schusteritsch
Postdoctoral Research Associate
+44 (0)1223 334335
Dr John  Trail
Postdoctoral Research Associate

Latest news

Fast and easy exploration of crystal properties using machine-learned Ephemeral Data-derived Potentials

12 January 2024

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...

Structure and colour in nitrogen-doped lutetium hydride

19 December 2023

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...

Quantum-induced hydrogen hopping in high-temperature superconducting lanthanum polyhydride

14 April 2023

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...

Flat water and ice

26 September 2022

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...

Congratulations Ben Shires!

2 August 2022

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

Quicker Crystals

14 July 2022

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...

New carbonates uncovered

7 January 2022

A study by Joseph Nelson and Chris Pickard of the Department of Materials Science and Metallurgy, University of Cambridge and the AIMR, Tohoku University, uses structure prediction to exhaustively explore the Ti-C-O and Al-C-O ternary systems.