skip to content

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.

New materials, and improved methods for their processing, have the potential to address many of the challenges currently facing society. The combination of the significant advances in materials modelling methods over the last two decades, both in their accuracy and their efficiency, and the enormous increase in available computational power means that computational materials modelling already plays an essential role in the understanding, development and optimisation of new materials.

The materials space is extremely large and complex, and the challenges of the field involve not only designing new materials but also finding effective fabrication routes to make these new materials, possibly on huge industrial scales. The complexity of materials is such that modelling alone cannot address all of the challenges of finding and fabricating new materials. However, due to the magnitude of the task, the more tools and methods at our disposal, then the greater the probability of success in this endeavour. There is also a pressing need for more accurate and efficient materials-simulation methods so that they can help in the task of designing and fabricating new materials and/or creating more efficient methods for processing materials; for example, those based on controlled assembly of molecular, nanoscopic and mesoscopic particles, design of materials, or optimisation of industrial processes.

The CDT in Computational Methods for Materials Science is founded on partnership and engagement with our industrial partners. This combined focus on cutting-edge science and industrial requirements is reflected in the decision to house this CDT in the Maxwell Centre – a building that is, at its heart, dedicated to “bringing together frontier (physics) research and the needs of industry”. The vision of the CDT is to create a large cohort of highly skilled computational scientists who will drive forward the existing strength of UK physical science to support and strengthen industry, creating new business opportunities over the next decade, and who will develop software codes that achieve transformational impact in both academic and economic terms.

Rather than the current ad hoc approach to graduate education in modelling methods, the Centre makes it possible to assemble, a priori, large numbers of students who have been systematically trained in a wide range of techniques and in the theory behind them. Furthermore, our strong links with our industrial partners will provide almost immediate benefit through placements during the initial training period, with longer lasting returns as graduating students move their skills into the job market, both within and beyond academia. The CDT will bring a close engagement between our students and both industrial software-development companies and industrial end users of materials modelling technologies, and it will also provide formal training in entrepreneurship and technology transfer.

The CDT is led by the Director, Professor James Elliott (Materials) and the Deputy Director Dr Nikos Nikiforakis (Physics). Both are closely involved in various aspects of the teaching, management and coordination requirements of the CDT, including administration of research-project allocation and mentoring of cohorts.

In addition, Professor Daan Frenkel (Chemistry) and Professor Gabor Csanyi (Engineering) provide support and take responsibility for links into the Chemistry and Engineering Departments, respectively.

Administration support is provided by Ms Samantha Selvini who may be contacted at

The CDT is also closely associated with the Lennard-Jones (LJ) Centre for Computational Material Science established in 2011 via a strategic investment from the University. Through the LJ Centre, the CDT students can readily access an existing community of researchers across the physical sciences throughout the University in a seamless and efficient way. The LJ Centre also provides a forum for students to disseminate their results, organize their own scientific meetings and invite visiting researchers drawn by its high international standing.

The Centre aims to train a critical mass of young scientists, not only in the use of existing software but also in the underlying computational and mathematical methods, so that they can develop and enhance the software and introduce new capabilities and functionalities. This training, and the extensive input and contact with our numerous industrial partners, also provides them with an understanding of the developments, needs and inter-relationships in this field from which they will be able to identify opportunities for developing completely novel software for materials modelling, and for combining methodologies into robust and easy-to-use multiscale methodologies.​

The Centre also serves as a pipeline to supply the next generation of computational scientists for the manufacturing, oil and gas, pharmaceutical, ICT, defence, and energy industries, in addition to other partner academic institutions. It interfaces with existing national and local computing projects, such as the Rolls Royce and SKF University Technology Centres, Collaborative Computing Projects (CCPs) and the e-Infrastructure Initiative (HPCS/CORE), as well as international networks and centres such as Psi-K and CECAM. Training is also provided in appropriate experimental techniques via the sharing of courses and research-projects with other CDTs based in Cambridge.

Furthermore, a Centre for training and sharing of expertise allows us to carry out novel, student-led programmes or activities. For example, the Centre will support groups of CDT students who may wish to develop entirely new simulation codes for academic and/or industrial use by providing both academic and commercial expertise and support for their efforts. One of the benefits of the Centre training approach is the additional opportunities for peer-to-peer learning and support that provide an extra push factor to spur the rapid translation of technical innovation into commercial success.