Current group members

• Prof. James Kermode (PI). James' principal research interests are in the development of multiscale materials modelling algorithms and the software that implements them. His work applies parameter-free modelling to make quantitative predictions of "chemomechanical" materials processes such as fracture and dislocation motion.

Postdocs

• James Darby (2022-). James is working within the NOMAD Centre of Excellence to accelerate the computation of atomic environment descriptors used to fit machine learning interatomic potentials and other models.

PhD Students

• Valdas Vitartis (HetSys CDT Cohort 5 PhD Student, October 2023-). Co-supervising with Reinhard Maurer on machine-learning quantum surrogate models to simulate energy transport across interfaces.
• Fraser Birks (HetSys CDT Cohort 4 PhD Student, October 2022-). Co-supervising with Albert Bartók-Pártay on fracture of amorphous carbon using atomistic models and machine learning.
• Tom Rocke (HetSys CDT Cohort 3 PhD Student, October 2021-). Co-supervised with Richard Beanland in a project on how semi-conductor lasers fail.
• Matt Nutter (HetSys CDT Cohort 3 PhD Student, October 2021-). Co-supervising with Albert Bartók-Pártay on the project Spanning the Scales: Insights into Dislocation Mobility Provided by Machine Learning and Coarse-Grained Models.
• Lakshmi Shenoy (HetSys CDT Cohort 2 PhD Student, October 2020-). Lakshmi's PhD project is part-supported by the ENTENTE Horizon 2020 project and focusses on atomistic modelling of crack propagation in iron and steel, relevant for reactor pressure vessels used in nuclear power plants.
• Iain Best (HetSys CDT Cohort 2 PhD Student, October 2020-). Iain's PhD project focusses in quantifying the uncertainty in simulations carried out with interatomic potentials.

Former group members

• Adam McSloy (2021-2023). Adam worked on new methodology for data-driven electronic structure models. He is now working in the ACRC Research Software Engineering group at the University of Bristol.
• Sascha Klawohn (2021-2023). Sascha worked within the NOMAD Centre of Excellence to develop tools for big data analytics for materials science. He was co-supervised by Albert Bartok-Partay (Engineering/Physics). He is now working as part of the FAIRmat project in Berlin.
• James Brixey (Diamond CDT PhD Student, 2017-2022). James conducted research on interaction between cracks and defects in diamond within the Diamond Science and Technology CDT. He is now a postdoc in the group of Prof. Graeme Day at the University of Southampton.
• Harry Tunstall (PhD Student, 2018–2022). Harry's project related to building and applying machine learning models for silicon carbide. He was co-supervised by Dr Gabriele Sosso in Chemistry. Harry is now working in the AI sector. Before joining for his PhD Harry was a Materials GRP summer scholarship in 2016, when he worked on uncertainty quantification for kinetic models of surface defects and catalysis, co-supervised by Dr Scott Habershon.
• Dr Berk Onat (Postdoc, May 2017-2021). Berk worked within the Horizon 2020 NOMAD Center of Excellence on materials informatics, extending the capabilities of the NOMAD repository to a range of classical molecular dynamics codes as well as developing machine learning tools to exploit the resulting data, and the Leverhulme Trust project On The Nature of Interatomic Forces in Metals in collaboration with Prof. Christoph Ortner. Berk is now working at Dassault Systemes BIOVIA.
• Dominic Stone (MathPhys, HetSys summer student 2020). Dominic worked on uncertainty quantification for continuum linear elasticity and was co-supervised by Thomas Hudson from Mathematics.
• Dr Petr Grigorev (Postdoc, 2017-2020). Petr working on two EPSRC projects: Predictive Modelling of the Fundamentals of Failure in Metals and Reducing risk through uncertainty qualification for past, present and future generations of nuclear power plants. Now a postdoc at CiNAM Marseille in the group of Tom Swinburne.
• Punit Patel (PhD Student, 2015-2019). Punit's PhD project combined atomistic simulations with improved continuum models for crack propagation.
• Stela Makri (PhD Student, 2015-2019). Stela's PhD project focussed on numerical analysis of transition state search methods for rare events. She was co-supervised by Prof. Christoph Ortner in Mathematics.
• Nikola Raic (Advanced Mechanical Engineering MSc Student, 2018-19). Nikola's project involved simulation of fracture in two dimensional materials such as graphene.
• Dr Gautam Anand (Postdoc, April 2018-March 2019). Now an Assistant Professor at IIEST, Shipbur (Kolkota).
• Yijie Zhao (Advaned Mechanical Engineering MSc Student, 2017-18). Yijie's project involved uncertainty quantification for a random defect model of crack growth in crystals.
• Dr Letif Mones (Postdoc, Sept 2017-Feb 2018). Letif was funded by ARCHER eCSE project 11-7 to implement preconditioned geometry optimisers in the CASTEP and ONETEP codes.
• Zhihua Song (BEng Project Student 2016-17; URSS placement Summer 2017). Zhihua's project involved modelling defects in Ni-based superalloys with density functional theory.
• Sebastian Potthoff (CSC MSc Student 2015/16). Sebastian's Centre for Scientific Computing MSc project involves the development of efficient transitition state search algorithms for use in electronic structure codes.
• Avantika Jhanji (School of Engineering, Materials GRP summer scholarship 2015). Avantika worked on atomistic modelling of graphene/polymer nanocomposite fracture, co-supervised by Dr Lukasz Figiel.
• John Woolley (Department of Physics, Materials GRP summer scholarship 2015). John's project designed and tested preconditioners to speed up atomistic calculations, co-supervised by Dr David Quigley in Physics and Prof. Christoph Ortner in Mathematics.