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Details of Grant 

EPSRC Reference: EP/P022561/1
Title: Support for the UKCP consortium
Principal Investigator: Probert, Professor M
Other Investigators:
Researcher Co-Investigators:
Dr PJ Hasnip
Project Partners:
Dassault Group
Department: Physics
Organisation: University of York
Scheme: Standard Research
Starts: 01 April 2017 Ends: 31 March 2021 Value (£): 471,671
EPSRC Research Topic Classifications:
Biophysics Chemical Structure
Condensed Matter Physics Materials Characterisation
EPSRC Industrial Sector Classifications:
Pharmaceuticals and Biotechnology Information Technologies
Chemicals
Related Grants:
EP/P022065/1 EP/P023118/1 EP/P022480/1 EP/P022626/1
EP/P022030/1 EP/P022103/1 EP/P022618/1 EP/P022189/1
EP/P022790/1 EP/P022596/1 EP/P022782/1 EP/P022057/1
EP/P022472/1
Panel History:
Panel DatePanel NameOutcome
24 Jan 2017 EPSRC Physical Sciences - January 2017 Announced
Summary on Grant Application Form
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.
Key Findings
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Organisation Website: http://www.york.ac.uk