EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems - HetSys II

Meeting emerging science and engineering modelling challenges requires scientists who can master complex theory and simulation techniques, can assimilate data, and can collaborate in multidisciplinary teams with expertise across a range of modelling scales. Securing the UK's position as a world-leading research hub into the future therefore requires a well-integrated pool of researchers with a skillset that is both broad and deep.

HetSys is leading the way in addressing these needs by producing students with the tools necessary to meet the challenges of the future through our training programme. We are training the scientists who will develop the next generation of computational models, implemented in reusable software with robust error bars from uncertainty quantification (UQ), and who can learn from experimental and simulated data on an equal footing through advances in 'scientific machine-learning' (SciML). Linking heterogeneous materials models with UQ allows performance to be improved, enabling the technology needed to reach net zero through a step-change in design capability. The ongoing AI revolution has necessitated a redesign of our training programme to enable us to build on what we learnt during the first funding period and deliver our new vision. In particular, changes to our core training enable our students to (i) embed robust and sustainable research software engineering (RSE) in modelling; (ii) quantify modelling uncertainties through enhanced use of statistical methods; and (iii) exploit new trends in scientific machine learning.

The research focus of HetSys on new paradigms in the behaviour of heterogeneous materials remains vital for the competitiveness of the UK's high-value manufacturing and automotive industries. Prominent examples of challenges we are addressing include the design of (i) energy materials for future vehicles with reduced carbon footprints; (ii) low dimensional and/or strongly correlated materials for quantum devices; (iii)...