CCP9: Computational Electronic Structure of Condensed Matter

CCP9 has a large group of researchers in electronic structure in the UK that develops, implements and applies computational methods in condensed matter. The electronic structure of condensed matter underpins a vast range of research in Materials Science, including but not limited to areas such as semiconductors, superconductors, magnetism, biological systems, surfaces and catalysis. The computational methods are very powerful in helping us to understand complex processes and develop new technologically important materials. The researchers in CCP9 develop first-principles methods to solve for the electronic structure of materials and obtain materials properties. First principles methods employ the fundamental equations of quantum mechanics as starting point and do not rely upon experimental input. Our calculations therefore predict the behaviour of materials without bias, adding insight independent from experiment that helps us to explain why materials behave as they do.

As computers become cheaper and more powerful each year and the methods become more accurate we are able to solve for more complex structured materials, now with many thousands of atoms which means that the areas of CCP9 research are broadening from traditional electronic structure into, for example, biological systems, large scale magnetism, matter in extreme conditions and exotic materials with highly correlated electrons such as spintronic technologies. The methods are also widely used beyond academia, particularly in industry with materials modelling now an important part of the materials discovery workflow.

The CCP9 community develops a number of major, internationally leading codes for electronic structure solution and these codes run on the whole range of computational architectures available to us today from PCs to national and international supercomputing facilities, and we support as much as possible new chip architectures such as Arm and GPU. Not only do we develop codes for these machines but also train a large number of people to understand the underlying science and use the codes through many workshops, training sessions, hands-on courses and also to present work at the CCP9 networking meetings. Throughout all of this our leading experts, both UK and internationally, engage with the community particularly our young researchers to train and enthuse. CCP9 is a strong partner with our EU colleagues in the Psi-k network reaching many thousands of electronic structure code developers, software engineers and applications scientists.

Density functional theory is the workhorse of our electronic structure methods that is highly effective and beneficial, but its accuracy is limited and for some important classes of materials, more advanced methods are needed. Such beyond-DFT methods have become important as they can solve more complex problems; their accuracy giving them greater predictive power. Our proposal develops our electronic structure technology, both DFT and beyond, by improving interoperability between codes and broadening the properties that they can calculate. Other work focuses on addressing the accuracy of beyond-DFT methods for different problems by comparing different codes and theories, and with experiments, ensuring these new methods are accurate, consistent and efficient.

This EPSRC CCP call is an important part of CCP9's research strategy with funding that is needed to provide the training and networking to support the UK electronic structure community and also for access to highly qualified scientists/software engineers at CoSeC.

The support requested for CCP9 will give significant impact in the development, verification and validation of community codes to a large range of beneficiaries, both in academic settings as well as industry. Also, with stable, trustworthy codes impact is gained not just by the traditional computational science researcher but to the broad range of scientific researcher including experimentalists as accurate electronic structure methods become part of the normal research workflow.

The CoSeC support with have impact on the developer groups through code support & development and the exchange of good software engineering practices which is crucial for maintainable scientific software. The expertise present in the CoSeC team including scientific development capabilities, strengths in code optimisation, expertise in user accessibility and ease of use of codes and also scientific validation & verification will impact on developers and users by attracting a larger user base, produce reliable science and aid the application in new fields.

Enormous impact will also follow from the training aspects of the proposal. Firstly training in the understanding of methods and techniques in electronic structure calculations will allow users to appreciate and use gained knowledge in an effective manner, increasing productivity and reducing the amount of compute time, and hence money, used for research.

By having well-trained users using accurate, easy to use codes impact will be gained from groups who are not from areas well-versed in the underlying quantum theory and methodologies; well tested codes will add impact to the wider community. Also by running efficiently on a wide range of compute architectures across all sizes, from the desktop PC to international HPC facilities, users can tackle problems on many length and timescales suitable for the problem at hand, with users having a research tool appropriate for the study materials at ever increasing levels of complexity. Additionally, with accurate, fast, reliable software researchers can reduce and augment expensive experimental studies; search spaces can be narrowed and in-depth knowledge of processes in materials can be examined before going to the costs of experimentation. Impact will be delivered in theoretical and experimental studies in both quantity of work and its quality with the development of high quality software delivering published papers, patents and industrial research.

Many of the uses of electronic structure codes is within research workflows to produce improved materials for consumer products (for example, in better performing compute processors, solar energy production, improved battery life, environmentally friendly fuels, medicines, the list goes on!). It is critical that we produce codes using methods that give us reliable results. This will increase industrial use in research and give societal impact.

The proposed teaching and training activities will also produce impact, benefiting not just academics but also the new generation of researchers. Many will go onto non-academic careers, often in industry and being trained in CCP9's codes, methods and principles will contribute to future research in companies and industry. Such knowledge will be of impact in going forward with their own research careers.