CP2K-UK

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CP2K is a state-of-the-art software package for atomistic simulation using Density Functional Theory and related methods, with a wide range of capabilities and excellent performance that can be used to address problems in the fields of materials science, computational chemistry and biochemistry. However, despite these advantages, the code presents a formidable learning curve for new users, with the result that many groups choose to use other codes, or are simply unable to tackle highly complex and demanding modelling problems.We propose to create a network 'CP2K-UK' for UK researchers to build increased capability to both use effectively and develop or extend CP2K in their research. The network will be led by a collaboration between EPCC, UCL and KCL. The investigators Bethune (EPCC), Slater and Watkins (UCL) have strong track records in CP2K development - to date, the only UK contributors to the code. They will support a development project in the Kantorovich group (KCL), training a PDRA in the essential software development skills to successfully add new functionality to CP2K.The development project will implement new algorithms to extend the ability of CP2K to simulate larger and more complex systems which are of key importance to UK research today, for example: understanding the function of large biomolecules, porous systems such as zeolites and Metal-Organic Frameworks (MOFs), design of new materials for fuel cells, nanotechnology including scanning probe microscopies, and next-generation catalysts to create fuels from solar radiation.