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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
Research Associate
Ms Nichola  Daily
Group Secretary, Administration
Postdoctoral Research Associate
Dr Yun  Liu
Postdoctoral Research Associate
Dr Joseph  Nelson
Postdoctoral Research Associate
AIMR Joint Centre Scientist
Postdoctoral By-Fellow, Churchill College
+44 (0)1223 334335
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 Zhun-Yong  Ong
Dr Georg  Schusteritsch
Postdoctoral Research Associate
+44 (0)1223 334335
Dr John  Trail
Postdoctoral Research Associate

Latest news

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.

Postdoc in High Temperature Conventional Superconductivity

5 January 2022

Applications are invited for a postdoctoral research position with Professor Chris Pickard at the University of Cambridge. Recent advances in computational methods have raised the prospect of the in silico design of high...

Visualising potential energy surfaces using dimensionality reduction

25 November 2021

Computational structure prediction has emerged as a highly successful approach to the discovery of new materials. Candidate structures are created by constructing the most stable configurations that can be adopted by a given...

The elements of life under pressure

1 July 2021

First-principles structure prediction sheds light on high-pressure compounds formed from carbon, hydrogen, nitrogen and oxygen.

AIRSS for battery cathode materials

15 June 2021

A team of researchers at Cambridge and University College London have developed a computational framework for battery cathode exploration based on ab initio random structure searching.

Anatase-like Grain Boundary Structure in Rutile Titanium Dioxide

30 April 2021

A collaboration between researchers at Cambridge and AIMR has shed light on grain boundary structures in titania.

Physics World Breakthrough of the Year finalists for 2020

17 December 2020

A paper coauthored by Chris Pickard and Bartomeu Monserrat has been selected as a Top 10 finalist in Physics World's breakthroughs of the year for 2020.