Support for the UKCP consortium

Many technological advances in modern day life are dependent upon the development of new materials, or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasingly significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.

The preferred mechanism for providing computational resources on the UK national supercomputer (ARCHER) is via large research consortia, and this proposal funds the UKCP consortium. This is a large and established consortium, containing 22 different nodes and over 160 active researchers. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of ARCHER resources and also the support of a named Research Software Engineer (RSE). The RSE will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.

As part of this proposal, the researchers will have to develop new algorithms and also make theoretical improvements that will increase our simulation abilities (either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer). New algorithms include machine learning to generate new model potentials derived from accurate quantum mechanical calculations for fast calculations of large systems, improved structure optimisation, and uncertainty quantification. New functionality includes new spectroscopies, including magnetic structure, vibrations, neutron scattering and muon decay. Together, these innovations will enable the next generation of simulations and further widen our computational horizons.

The research described in this proposal will make significant impacts on many areas of future technology, such as semiconductor nanostructures, protein-drug optimization, ultra-high temperature ceramics, nanoscale devices, hybrid perovskites and solar cells and inorganic nanotubes and metal-air battery anodes.

There are also areas of fundamental research, designed to push our understanding of basic properties of matter, such as interfacial water, nanocrystal growth, structure of grain boundaries, pigment-protein complexes, radiation damage in DNA and high-pressure hydrogen phases.

The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.

The UKCP is a large consortium, containing 22 different nodes, each being a key academic in a separate University Department (see the Linked Proposals or the Track Record section for a complete list of current members of UKCP). As
such, there are a large number of researchers involved in the research presented in this proposal. Hence this is a wide ranging research proposal that will have immediate impact on experimental and theoretical materials-based researchers in solid state physics, chemistry and materials science. However, the impact will soon spread beyond that to many different areas of pure and applied materials-based science and technology.

In particular, a number of the different work packages have industrial application and/or industrial partners that are already interested, e.g. Johnson-Matthey, Tokamak Solutions Ltd, National Physical Laboratory, Rolls-Royce, DSTL, Sellafield Ltd, etc as detailed in the Scientific Case. Whilst these impacts will take place over the short-medium term, it is expected that the economic and societal impact will take place over a longer timescale, for instance:

* Members of UKCP help with policy making at various level, such as the PI being involved in various EPSRC consultations and HPC advisory committees, and at a higher level, Prof Mike Payne (a former member of UKCP and now Strategic Advisor to UKCP) being a member of the e-Leadership Council advising the UK government Science Minister.

* There is a clear link to industry in many of the projects (e.g. Johnson-Matthey, Tokamak Solutions Ltd, National Physical Laboratory, Rolls-Royce, DSTL, Sellafield Ltd, etc are named partners)

* Work Package 4, "Industrial Applications", identifies a number of projects with obvious links to industry, including ultra-high temperature ceramics, nanoscale device modelling, materials to be used in nuclear decommissioning, and metallic nanoparticles for vehicle exhaust catalysis. Each of these projects is expected to lead to new materials and/or processes in the future and has named industrial partners.

* Work Package 5, "Energy materials", contains a number of projects focused on energy generation (e.g. hybrid perovskite solar cells, improved battery materials and electrodes, thermoelectric materials, electron transport in batteries, inorganic nanotubes for solar fuels).

* There have been numerous examples of "global business" investing in R&D with UKCP nodes, some historic and some current, for instance, Canon (Japan) recently seconded one of their R&D staff to York for 2 years to study for an MPhil with the PI. Other examples can be found in the "Other Support" section and in completed grants via the Grants on the Web site.

* In addition, the code developments created by this proposal in CASTEP and ONETEP will be directly fed to many industrial researchers via the commercial distribution of these codes via Dassault Systemes BIOVIA (formerly Accelrys Inc) - see the Letter of Support from BIOVIA, which specifies some of the commercial users of these codes (including Astra-Zeneca, Boeing, Dow, Sony, Toyota, etc). Other UKCP developed codes, such as CONQUEST and QUIP are available as Open Source. This also has benefits for wealth creation and jobs - many former PhD students and postdocs from UKCP nodes have gone to work for Accelrys and related software companies.

Finally, there is a strong track-record of UKCP PhD students and postdocs going to work for non-academic professions, for instance a former PDRA of the PI has a permanent job with the Met Office in Exeter. Many other examples exist within the 21 other nodes of the network.