Accessibility statement

Matt Probert



BSc, PhD (Birmingham), CPhys, FInstP


2016 - : Professor, School of Physics, Engineering and Technology, University of York
2012 - 2016: Reader, Physics, University of York
2005 - 2012: Senior Lecturer, Physics, University of York
2000 - 2005: Lecturer, Physics, University of York
1999 - 2000: Lloyd's Fellow, Cavendish Laboratory, University of Cambridge
1996 - 1999: Research Associate, Cavendish Laboratory, University of Cambridge
1995 - 1996: Research Fellow, Physics University College London
1994 - 1995: Research Fellow, Physics, University of Durham

Roles in the School of Physics, Engineering and Technology

  • Theoretical Physics champion
  • Chair of Physics Computing Strategy Committee

University roles

  • Chair of UoY HPC Management Committee
  • Member of UoY Promotions Committee
  • Director of N8 CIR



Matt leads the Condensed Matter Dynamics group which is part of the Condensed Matter Physics group. His research is focused on the application of computer modelling to understanding the properties of materials.


CASTEP is a widely used general purpose materials modelling computer program based upon Density Functional Theory. It is developed by a team of UK Academics of which Matt Probert and Phil Hasnip are two of the leading authors.

The research within the group is based around either;

  • theoretical / algorithmic developments within CASTEP, such as new approaches to molecular dynamics or structure optimization / prediction, calculating transport properties, new parallelization strategies, etc.
  • applications of CASTEP to different systems, such as thermoelectric materials, spintronic materials, 2D materials, phase diagrams of materials, electronic spectroscopy of graphene, etc

Research group(s)

  • Dr Phil Hasnip
  • Dr Peter Byrne
  • Dr Rob Lawrence
  • Mr Alban d'Harcourt
  • Mr Ben Durham


Support for the UKCP Consortium (April 2017 - December 2022)
This is one of EPSRC flagship High End Computing consortia, and links together 21 different research groups within the UK that have a common interest in using computer simulation based upon highly accurate quantum mechanics, to study the properties of materials.

Materials and Molecular Modelling (MMM) Exascale Design and Development Working Group (May 2020 - July 2021)
This is part of the Excalibur project, to develop the UK materials modelling community for the coming of exascale computing.

Northern Intensive Computing Environment (February 2020 - January 2024)
This establishes and operates a new Tier-2 supercomputer "Bede", based upon IBM Power9 CPU and Nvidia Volta GPUs, and designed to be used for image analysis and machine learning in particular. The facility is managed by the N8 CIR.

The Materials and Molecular Modelling Hub (January 2020 - December 2023)
This updates the MMM Hub Tier-2 supercomputer facility which was established in 2016, to make it relevant for the ongoing simulation of materials, and supports the UK materials modelling community.

Matt Probert

School of Physics, Engineering and Technology
University of York
YO10 5DD
Tel: +44 (0)1904 322239
Fax: +44 (0)1904 322214
Web: Personal page
Room: P/A021




  • Year 1 - Modern Fortran
  • Year 2 - Computational Physics Laboratory
  • Year 4 - High Performance Computing


First Principles Materials Modelling

Other teaching

  • HPC Autumn Academy
  • Materials Modelling at the University of Lille, France

External activities


  • Director of N8 Centre of Excellence in Computationally Intensive Research
  • Chair of UKCP
  • IoP: FInstP, CPhys
  • Member of EPSRC HPC SAC
  • Member of CCP Steering Panel
  • Visiting Professor at the University of Lille, France
  • Chair of the Bede (Tier-2 supercomputer) Management Board
  • Member of the MMM Hub (Tier-2 supercomputer) Management Board

Editorial duties

  • Referee for IoP, APS and ACS journals
  • Grant reviewer for EPSRC, DoE (USA), SNSF (Switzerland), NRF (South Africa)
  • Member of the Editorial Board for the IoP 'Electronic Structure' journal