The mission of the EPSRC CDT in Theory and Simulation of Materials (TSM) is to create a generation of scientists and engineers with the theoretical and computational abilities to model properties and processes within materials across a range of length- and time-scales. It aims to provide a multidisciplinary training to meet the need for versatile researchers capable of using the whole range of tools available to provide a holistic treatment of materials challenges relevant to industry and academe. The impact of materials on our economy is both vast in its scope and deep in its reach, since it is materials that place practical limits on the efficiency, reliability and cost of almost all modern technologies. These include: energy generation from nuclear and renewable sources; energy storage and supply; land-based and air transportation; electronic and optical devices; defence and security; healthcare; the environment. In recent years there have been significant advances in the predictive capability of computational tools for TSM. By providing fundamental understanding of underlying physical processes and mechanisms TSM is an indispensable pillar of modern research on materials. Computational materials science and engineering is changing how new materials are discovered, developed, and applied, from the macroscale to the nanoscale. Citation statistics show that research activity in TSM is growing at about twice the average rate for all fields. At the same time industrial demand for skills in TSM is also growing. A recent report presented evidence that a sizeable fraction of the 650 top companies worldwide by R&D spend in sectors relevant to materials have in-house staff working on TSM. The translation of TSM from academic inventors to industrial users has resulted from professional software development producing reliable tools with accessible interfaces. Training is a critical issue worldwide, both due to the limited computer programming skills of graduates and the multidisciplinary nature of research in materials. Many important phenomena in materials involve processes that take place over a range of length- and time-scales. However UK doctoral training in computational science typically focuses on single codes covering just one scale. There is an urgent need to train a new generation of doctoral students who are both confident and competent in using tools and theory across the scales from the level of electronic structure (physics and chemistry), through microstructure (materials science) to the continuum level (engineering). Versatile researchers like this are sought by industry because they can identify and use the right tools to treat problems comprehensively. The research theme of the TSM-CDT is therefore "bridging length- and time-scales". For their research projects students will have two supervisors working at complementary scales, normally from different departments, bringing together the perspectives of two disciplines on a common problem. This approach has already created new collaborations across nine departments at Imperial and further afield through the Thomas Young Centre, the London Centre for TSM. The CDT has adopted a 1+3 training model, consisting of a 12-month Master's in TSM in year 1 followed by the PhD in years 2-4. The aim of the Master's is to provide a rigorous training in theoretical methods and simulation techniques. It is multidisciplinary in nature, taught by staff from six departments and it is the only course of its kind in the UK. Cohort building is promoted by the Master's course, and the ethos of the CDT encourages collaboration and student ownership of the programme. The network provided by the cohort ensures that students appreciate the wider context of their research projects across disciplines. The student experience is further enhanced by bespoke professional skills courses, outreach activities, master classes and the option to work on projects with industry.

The Centre for Doctoral Training in "Molecular Modelling and Materials Science" (M3S CDT) at University College London (UCL) will deliver to its students a comprehensive and integrated training programme in computational and experimental materials science to produce skilled researchers with experience and appreciation of industrially important applications. As structural and physico-chemical processes at the molecular level largely determine the macroscopic properties of any material, quantitative research into this nano-scale behaviour is crucially important to the design and engineering of complex functional materials. The M3S CDT offers a highly multi-disciplinary 4-year doctoral programme, which works in partnership with a large base of industrial and external sponsors on a variety of projects. The four main research themes within the Centre are 1) Energy Materials; 2) Catalysis; 3) Healthcare Materials; and 4) 'Smart' Nano-Materials, which will be underpinned by an extensive training and research programme in (i) Software Development together with the Hartree Centre, Daresbury, and (ii) Materials Characterisation techniques, employing Central Facilities in partnership with ISIS and Diamond. Students at the M3S CDT follow a tailor-made taught programme of specialist technical courses, professionally accredited project management courses and generic skills training, which ensures that whatever their first degree, on completion all students will have obtained thorough technical schooling, training in innovation and entrepreneurship and managerial and transferable skills, as well as a challenging doctoral research degree. Spending >50% of their time on site with external sponsors, the students gain first-hand experience of the demanding research environment of a competitive industry or (inter)national lab. The global and national importance of an integrated computational and experimental approach to the Materials Sciences, as promoted by our Centre, has been highlighted in a number of policy documents, including the US Materials Genome Initiative and European Science Foundation's Materials Science and Engineering Expert Committee position paper on Computational Techniques, Methods and Materials Design. Materials Science research in the UK plays a key role within all of the 8 Future Technologies, identified by Science Minister David Willetts to help the UK acquire long-term sustainable economic growth. Materials research in UCL is particularly well developed, with a thriving Centre for Materials Research, a Materials Chemistry Centre and a new Centre for Materials Discovery (2013) with a remit to build close research links with the Catalysis Technology Hub at the Harwell Research Complex and the prestigious Francis Crick Institute for biomedical research (opening in 2015). The M3S will work closely with these centres and its academic and industrial supervisors are already heavily involved with and/or located at the Harwell Research Complex, whereas a number of recent joint appointments with the Francis Crick Institute will boost the M3S's already strong link with biomedicine. Moreover, UCL has perhaps the largest concentration of computational materials scientists in the UK, if not the world, who interact through the London-wide Thomas Young Centre for the Theory and Simulation of Materials. As such, UCL has a large team of well over 100 research-active academic staff available to supervise research projects, ensuring that all external partners can team up with an academic in a relevant research field to form a supervisory team to work with the Centre students. The success of the existing M3S CDT and the obvious potential to widen its research remit and industrial partnerships into topical new materials science areas, which lie at the heart of EPSRC's strategic funding priorities and address national skills gaps, has led to this proposal for the funding of 5 annual student cohorts in the new phase of the Centre.