CCP9: Computational Electronic Structure of Condensed Matter

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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.