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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


Ms Nichola  Daily
Group Secretary, Administration
Dr Yun  Liu
Postdoctoral research associate
Dr Ziheng  Lu
Postdoctoral Research Associate
+44 (0)1223 334335
Dr Joseph  Nelson
Postdoctoral Research Associate
AIMR Joint Centre Scientist
Postdoctoral By-Fellow, Churchill College
+44 (0)1223 334335
Dr W. Chuck Witt
Postdoctoral Research Associate
+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. 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

Machine learning shows how hydrogen becomes a metal inside giant planets

10 September 2020

By combining machine learning and quantum mechanics, researchers have carried out simulations to discover how hydrogen becomes a metal under extreme pressures.

MSM-AIMR Joint Online Workshop 2020

8 September 2020

In the week of 24-28 August 2020, the Department of Materials Science and Metallurgy held a Joint Online Workshop with Tohoku University in Japan.

Hierarchically Structured Allotropes of Phosphorus from Data-Driven Exploration

22 June 2020

Researchers discover new elemental phosphorus structures by using 'fragments' of phosphorus as building blocks.

New academic license for CASTEP

6 March 2020

The CASTEP developers announce a new cost-free worldwide source code license to CASTEP and NMR CASTEP for academic use.

Dr Chuck Witt joins the MTG

6 March 2020

The Materials Theory Group welcomes its newest research associate, Dr Chuck Witt.

Welcome to Dr Bartomeu Monserrat

10 January 2020

The Materials Theory Group welcomes new faculty member and new group member Bartomeu Monserrat.

CASTEP: From research code to software product with Professor Chris Pickard

9 January 2020

On 22 January 2020, Chris Pickard will give a talk followed by a Q&A session on commercialising software.