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.

This application seeks an EPSRC Capital Grant of £1,079,600 towards the shortfall of £2,372,600 required to install a world leading aberration-corrected & monochromated dedicated scanning transmission electron microscope (SuperSTEM3) at the EPSRC National Facility for Scanning Transmission Electron-Microscopy (STEM) (EPSRC Reference: RE-10-0005-EPSRC-STEM). The EPSRC award will be matched by contributions from elsewhere totalling £1,293,000. As part of the National Facility, SuperSTEM3 will support many users from the UK and elsewhere and have a high utilisation factor. The National Facility is run by a consortium of five Universities (Leeds, Oxford, Manchester, Glasgow and Liverpool) and is led by Prof Rik Brydson of Leeds. It is based around the SuperSTEM facility at STFC Daresbury Laboratories (www.superstem.org) but also provides access to complementary advanced instrumentation at Consortium University sites and Partner sites (currently Cambridge, Sheffield, Warwick and York). The last EPSRC review panel (2005) rated the SuperSTEM facility 'internationally outstanding'. Highlights of research impact since this review include: - a total of 104 journal publications with users (9 Nature group/PRL) - 32 invited talks and 23 conference contributions since 2007 - the first demonstration of atomically resolved EELS mapping - a significant contribution to 2010 Nobel prize winning work on graphene The National Facility was awarded £4.5M by EPSRC in the recent round of tenders for mid-range user facilities. The requirements of the tender for this facility were determined by a Statement of Need from the user community and a subsequent Town Meeting. The combination of equipment at SuperSTEM and the Consortium/Partner Universities is able to meet many, but not all, of the tender requirements. The cap £4.5M on the tender budget combined with the requirements on staffing levels meant that the capital budget was insufficient to purchase SuperSTEM3. As a fall-back position, £1,103,000 of the budget was allocated to upgrading SuperSTEM2, the more modern of the current SuperSTEM instruments. As detailed below, this is far from a satisfactory option. The new instrument, SuperSTEM3, will be housed in a new purpose-built "pod" at the SuperSTEM Lab. and will ensure the National Facility, its users and hence the UK remains at the forefront of aberration corrected STEM research and development. The combined monochromator/Cc corrector in a fully integrated state-of-the-art instrument will open up new areas for study. It will allow the full benefits of improved spatial resolution for STEM imaging and atomic resolution spectroscopy down to the low accelerating voltages necessary to study many nanomaterials. The improved energy resolution for electron spectrometry will open up new areas of study including the potential for vibrational spectroscopy.

Research Software Engineering (RSE) is the creation of well-designed, reliable, efficient computer programs to solve research problems. In my Fellowship I will focus on: RSE in materials modelling, a large research field with important industrial applications which affect our everyday lives; plasma and fluid modelling, which has many applications to clean energy-generation as well as industrial & medical processes; and on promoting and developing RSE skills in the research community. The core software development is focused on CASTEP, a state-of-the-art implementation of density functional theory (DFT) for materials modelling, and BOUT++, a plasma fluid code. These programs are world-leading exemplars for UK RSE. Both codes were designed from the ground up using sound RSE principles, and are free to all UK academics. CASTEP's ease of use has drawn users from across the STEM disciplines; it is used by over 900 academic & industrial groups worldwide and cited over 9200 times in the scientific literature. I will transform CASTEP's ease of use by non-computational scientists, ensuring quick, accurate and reliable simulations, and reduce the time-to-science for all users. I will further enable CASTEP to become the software foundation for new, higher-level computational methods, including multiscale modelling, rare-event sampling & high-throughput materials discovery. This will strengthen UK science right across materials research, and ultimately lead to better materials for everyone. The developments in BOUT++ will expand its field of applicability to allow both advanced new plasma physics and geometries, and to enable it to solve equations from other fields of science. This will both empower plasma scientists to model sophisticated new designs for fusion reactors, and open BOUT++ up to whole new scientific communities; as an example, UoY will shortly start a pilot project with Nestle to use BOUT++ to model bubbles in chocolate. This Fellowship also includes development of new software to tackle current research problems, not only in York but also in industry and at the UK's world-leading experimental facilities Diamond Light Source, ISIS Neutron Facility and SuperSTEM. Initial projects include RSE to aid modelling chemical synthesis, predicting core-loss spectra and crystal & magnetic structure prediction, with further projects to be sought and delivered within the Fellowship period. These software services will promote RSE across a diverse range of STEM, increase the effectiveness and impact of a wide variety of research initiatives, and address directly many of EPSRC's Grand Challenges in Physics, Engineering and Chemical Science. The final component of this Fellowship is to train, support and inspire the next generation of research software engineers. I will develop new training material, to be delivered in York but disseminated online to the wider community; create support groups within York, and link up with neighbouring institutions; and work with national scientific consortia (including HECs and CCPs) to promote and support RSE nationally. The people this supports are the future of this vital field, and will be invaluable to research in the UK, as well as the wider world. It is they who will ensure that the skills and experiences gained by researchers on the core development projects are transferred into the wider community. In addition to these specific RSE components, I will also raise the profile and recognition of RSE workers and skills in the UK and abroad. I will champion RSE particularly in the materials modelling domain, promoting RSE to academia and industry through high-profile showcases, conferences, workshops and targeted, ongoing collaborations. The strong RSE Group I will build at the University of York will extend RSE provision and skills training to all researchers at York, promoting Research Software Excellence in all disciplines.

We will install a 300kV aberration corrected STEM that utilises artificial intelligence (AI) to simultaneously improve the temporal resolution and precision/sensitivity of images while minimizing the deleterious effect of electron beam damage. Uniquely, this microscope goes beyond post-acquisition uses of AI, and integrates transformational advances in data analytics directly into its operating procedures - experiments will be designed by and for AI, rather than by and for a human operator's limited visual acuity and response time. This distributed algorithm approach to experimental design, is accomplished through a compressed sensing (CS) framework that allows measurements to be obtained under extremely low dose and/or dose rate conditions with vastly accelerated frame rates. Optimizing dose / speed / resolution permits diffusion to be imaged on the atomic scale, creating wide-ranging new opportunities to characterise metastable and kinetically controlled materials and processes at the forefront of innovations in energy storage and conversion, and the wide range of novel engineering/medical functionalities created by nanostructures, composites and hybrid materials. The microscope incorporates in-situ gas / liquid / heating / cryo and straining / indentation stages to study the dynamics of synthesis, function, degradation / corrosion and regeneration / recycling on their fundamental length and time scales. It will be housed in the Albert Crewe Centre (ACC), which is a University of Liverpool (UoL) shared research facility (SRF) specialising in new experimental strategies for high-resolution/operando electron microscopy in support of a wide range of academic/industrial user projects. UoL supports all operational costs for the SRFs (service contracts, staff, consumables, etc), meaning that access to the microscope will always be "free at the point of use" for all academic users. This open accessibility is managed through a user-friendly online proposal submission and independent peer review mechanism linked to an adaptable training/booking system, which allows the ACC to provide extensive research opportunities and training activities for all users. In particular, for early career scientists, we commit experimental resources supporting UoL's commitment to the Prosper project for flexible career development and the Research Inclusivity in a Sustainable Environment (RISE) initiative that is creating a research culture maximising inclusivity and diversity synergistically with encouraging creativity and innovation. This new microscope aligns to several priority areas of research into materials, energy and personalised medicine at the UoL, priority research areas of EPSRC and national facilities in electron microscopy, imaging and materials science, and UKRI plans for infrastructure growth (https://www.ukri.org/research/infrastructure/). In addition to supporting extensive research programs at UoL linked to investments in the Materials Innovation factory (MIF), the Stephenson Institute for Renewable Energy (SIRE) and the new Digital Innovation Facility (DIF), this unique and complimentary microscope will be affiliated to and leverage from partnership with the national microscopy facilities at Harwell (ePSIC) and Daresbury (UKSuperSTEM) and the Henry Royce Institute, as well as form extensive research links to the Rosalind Franklin Institute and the Faraday Institution. We have established (and will expand through outreach activities) an extensive network of partners/collaborators from the N8 university group, Johnson Matthey and NSG, the Universities of Swansea, Birmingham, Warwick, Oxford, Cambridge, Loughborough, Edinburgh and Glasgow and Northwest UK area SME's as well as from universities in the USA, Ireland, Germany, Japan, France, Italy, Denmark, India, Singapore, China, South Africa and Spain who will create a dynamic, innovative and collaborative community driving the long-term research impact of this facility.

Materials characterisation is critical to the understanding of key processes in a range of functional and structural materials that have applications across several industrial sectors. These sectors include strategic priorities such as discovery of functional materials, energy storage and conversion and materials manufacturing, and healthcare. Materials characterisation is increasing in complexity, driven by a need to understand how materials properties evolve in operando, over their full lifetimes and over all levels of their hierarchy to predict their ultimate performance. The new generation of materials characterisation techniques will require: 1. Greater spatial and chemical resolution; 2. Correlated information that bridges nano- and centimeter -length scales, to relate the nanoscale chemistry and structure of interest to their intrinsically multi-scale surroundings, and 3. Temporal information about the kinetics of materials behaviour in extreme environments. The CDT will train students in a range of complementary techniques, ensuring that they have the breadth and depth of knowledge to make informed choices when considering key characterisation challenges. Our CDT will use an integrated training approach, to ensure that the technical content is well aligned with the research objectives of each student. This training in specific research needs will be informed by our industry partners and will reflect the suite of research projects that the students will undertake. Our portfolio of research projects will provide an innovative and ambitious research and training experience that will enhance the UK's long-term capabilities across high value industrial sectors. Additionally, our students will receive training in a range of topics that will support their research progress including in science communication, research ethics, career development planning and data science. These additional courses will be distributed throughout the 4-year PhD programme and will ensure that a cohesive training plan is in place for each student, supported by cohort mentors. Each student graduating from the CDT-ACM will leave will a through understanding of the key challenges presented by materials characterisation problems, and have the tools to provide creative solutions to these. They will have first hand experience of collaborating with industry partners and will be well placed to address the strategic needs of the UK Industrial Strategy. Our training will be developed in collaboration with leading partner organisations, and include international collaboration with the AMBER centre, a Science Foundation Ireland centre, as well as national facilities such as Diamond Light Source. Innovative on-line and remote instrument access will be developed that will enable both UK and Irish cohorts to interact seamlessly. Industry partners will be closely involved in designing and delivering training activities including at summer schools, and will include entrepreneurship activities. Overall the 70 students that will be trained over the lifetime of the CDT will receive excellent tuition and research training at two world leading institutions with unique characterisation abilities.