CP2K-UK

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.

Our proposed project will have wide-ranging impact on the following groups outside academia:

* Science Festivals: EPCC will attend the British Science Festival 2013 in Newcastle, showcasing the benefits of High Performance Computing with a range of applications including those developed in this project. We aim to inspire the next generation of computational scientists and programmers.

* Schools: KCL has a history of engagement with local secondary schools, and we will invite a class and their teachers to KCL to find out more about how computer simulation is used in modern materials science, with the goal of stimulating their interest in STEM (Science, Technology, Engineering and Mathematics) careers.

* Micro-electronics industry: One of our network members works closely with companies such as Sematech, Infineon and IMEC to improve the reliability of microelectronic devices. Our work will allow them to model devices on the 10nm process scale with full accuracy.

* Chemical process industry: Another of our members researches ionic liquids, which are of key important to many chemical processes, including mineral extraction, dissolution of pharmaceuticals, electroplating and Li-ion batteries. In the last two years, 8 new multi-ton production processes were brought online as a result of this research by companies such as BASF, Scionix, Creavix, Solvonic, Degussa and IFP/Arkema. Aspects of our work will directly support the ability to continue this research, with attendant industrial impact.