133990Quantum computing for battery materialsClosedCR&D BilateralISCFQuantum computers are expected to be able to solve hard computational challenges that are beyond the reach of our best standard supercomputers. After many years of research in both academia and industry, quantum computers are at the point of outperforming their standard ("classical") counterparts in certain specialised problems. One of the most exciting and plausible applications for near-term quantum computers is modelling quantum-mechanical systems. Understanding such systems is essential for many practical applications, ranging from the design of more efficient catalysts and solar panels to the development of novel drugs.However, exact modelling of a quantum system using a classical computer rapidly becomes infeasible as the system size increases. Quantum computers could overcome this limit and enable us to model currently inaccessible physical systems. Although there have been many years of theoretical work on quantum algorithms for this modelling task, there remain significant challenges associated with applying these results to practically-relevant problems, and with calculating their complexity.Here our focus will be on modelling problems relating to battery materials. Batteries are essential in many areas of technology, especially for sustainable energy applications, yet modelling their behaviour on a quantum-mechanical level is a daunting challenge for classical methods. This area has been proposed as a likely and important target for quantum algorithms to address, yet little is currently known about whether quantum computing techniques will truly outperform the best classical approaches.We will develop quantum software that demonstrates how to solve battery materials modelling problems of direct relevance to practitioners, and will benchmark these results against leading practical methods. Our consortium includes experts in quantum software (PhaseCraft), computational materials design (UCL) and commercial battery materials (Johnson Matthey). We will bring together these areas to determine the feasibility of quantum computing for battery material design, and will develop roadmaps that will determine the requirements on quantum computing for their potential to be achieved. A key deliverable of the project will be a demonstrator suitable for integration within an end-user workflow. This project aims to open the door to some of the first commercially relevant applications of quantum computing beyond the classically emulable regime.