The development of new materials lies at the heart of many of the technological challenges we currently face, for example creating advanced materials for energy generation. Computational modelling plays an increasingly important role in the understanding, development and optimisation of new materials. Our CDT will train young scientists not only in the use of existing modelling methods but also in the underlying computational and mathematical techniques. This will allow them to develop and enhance existing methods, for instance by introducing new capabilities and functionalities, and also to create innovative new software tools for materials modelling in industrial and academic research.