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 increasing 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 HECToR is via HPC Consortia, and UKCP is onesuch, containing 19 different nodes. 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 HECToR resources and also the support of a named PDRA. The PDRA 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.

The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future. Some very applied parts of the proposal will study superalloys for use in engine turbine blades, or the properties of glasses used for storing nuclear waste materials. Other parts of the proposal will study the structure of materials with high accuracy, including subtle effects like dispersion forces and quantum nuclear effects, which may lead to better materials in the future. Other projects focus on a better understanding of existing materials, such as the interaction of proteins and DNA, or the operation of ligand-gated ion channels in cells.

As part of this proposal, the researchers will have to develop new algorithms and 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. These will enable the next generation of simulations and further widen our computational horizons.

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 19 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, many of the different work packages have industrial application and/or industrial partners that are already interested, some of which are 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 at a higher level, Prof Mike Payne being a member of the new e-Leadership Council advising government ministers.

* Work Package 1, "Energy", contains a number of projects focused on energy generation (e.g. improved solar cells, improved battery materials and electrodes, high-temperature fuel cells) or energy storage (e.g. hydrogen storage for room-temperature fuel cells) or containment (e.g. materials for nuclear reactor walls and the impact of radiation).

* There is a clear link to industry in many of the projects (e.g. Rolls-Royce and Johnson-Matthey are named partners) and the computer codes developed by the consortium (principally CASTEP and ONETEP) are distributed commercially to many industrial users by Accelrys Inc. 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.

* There have been numerous examples of "global business" investing in R&D with UKCP nodes, some of which is detailed in the scientific case. There are additional examples, some historic and some current, for instance, Canon (Japan) are currently seconding one of their R&D staff to York for 3 years to study for a PhD with the PI. Other examples can be found in the "Other Support" section and in completed grants via the Grants on the Web site.

* Work Package 4, "Industrial Applications", identifies a number of projects with obvious links to industry, that is expected would lead to new materials and processes in the future.

* 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. Many other examples exist within the 18 other nodes of the network.