The University of Warwick has been awarded £11m to train PhD students in computational modelling.

The new centre will train 50 PhD students to use computational modelling to tackle pressing global sustainability challenges from accessing clean fusion energy, controlling infectious diseases, to designing energy-efficient devices including themoelectrics and solar cells.

The Centre for Doctoral Training in Modelling of Heterogeneous Systems, known as HetSys II, led by Professor James Kermode from the School of Engineering, Dr Livia Bartok-Partay from Chemistry and Professor Nicholas Hine from Physics, will train a new generation of scientists in computational modelling. It spans seven departments and three university research centres forming a national centre of excellence in computational simulation, providing world class opportunities in the West Midlands.

Professor Kermode said: “We’re very excited to launch this new centre to build on the success of other modelling training at Warwick. The key players are the PhD students who are driving the success of our Centre for Doctoral Training now and in the future. It’s inspiring to see their ideas develop: they will become future leaders in a wide range of sectors of national importance.”

The new centre builds on the successes of the current HetSys doctoral training centre at Warwick and will take advantage of the ongoing artificial intelligence revolution by training students in research software engineering, uncertainty quantification and scientific machine learning.

It will have cross-cutting themes in modelling of biological systems, development of new simulation algorithms, and analysis of materials, linking mathematical modelling projects with experiments taking place across the UK. PhD students in the centre will work closely with industry and with international partners, gaining valuable experience in doing so.

Current PhD student Tom Rocke said: “The best part of HetSys for me is the supportive research community. I owe a lot of my success to the many discussions and conversations with peers across departments and research groups, and I’m excited to see the family continue to grow.”

Prof. John Murphy, Head of Department of the School of Engineering, said: “This doctoral training centre is fantastic news for Warwick. It has come to fruition as a result of a long-term strategy to build up academic activity in this key research area across multiple Warwick departments. It is also strongly aligned to the University’s sustained investment in high performance computing facilities.”

The news comes as part of the Engineering & Physical Sciences Research Council’s (EPSRC) announcement today of £1 billion funding for 65 Centres for Doctoral Training (CDTs) across the UK. This includes the £11 million funding for the University of Warwick’s new CDT in ‘Modelling of Heterogeneous Systems’ (HetSys II).

Three HetSys students spanning three different cohorts have contributed to a paper just published in the Journal of Open Source Science (JOSS) describing the matscipy package for materials science at the atomic scale in Python. Lakshmi Shenoy (Cohort 2) and Fraser Birks (Cohort 4) added new functionality to the code for modelling fracture in metals and ceramics, respectively, while Tom Rocke (Cohort 3) added tools to simulate dislocations and stacking faults. matscipy is developed jointly between James Kermode’s group in Warwick and Lars Pastewka’s group in Freiburg, and also receives contributions from the broader community. The paper overall includes 20 authors from 9 institutions.

JOSS is unusual in that it publishes papers describing software contributions rather than new research findings. It is a Diamond Open Access journal (articles are fully open access, without any publishing charges). The review process is carried out openly on GitHub and places a strong emphasis on good coding practices such as the inclusion of automated tests and documentation. This aligns well with HetSys’ training on sustainable research computing, ensuring that the software produced outlasts individual PhD projects and magnifiying its impact.

Lakshmi said “it was a great opportunity to be part of this project and to get some hands on experience in how software development works”. Fraser commented “it feels great to have been able to contribute to cutting edge scientific software from the very start of my PhD - I really have the Hetsys training to thank for that", and Tom added "the PX915 group project showed us the importance of the good coding practices that are required to develop a package like matscipy".

HetSys provides a supportive and exciting environment for our students to carry out their research. Our interdisciplinary student community is made up of several cohorts, all at different stages of their PhD projects.

Cohort-based doctoral training is very different to a standard PhD: All our students take part in cohort-wide training modules as part of a structured Post-Graduate Diploma which not only helps them acquire academic knowledge but builds a supportive environment with plenty of opportunities for collaboration, especially through the PX915 Group Project module.

Congratulations therefore to HetSys Cohort 3 members who gained distinctions in their Post-Graduate Diploma and were awarded their certificates by Julie Staunton and James Kermode at an informal lunch last week.