Support for the UKCP consortium

Lead Research Organisation: University of Edinburgh
Department Name: Sch of Physics and Astronomy

Abstract

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.

Publications

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Ackland GJ (2017) Quantum and isotope effects in lithium metal. in Science (New York, N.Y.)

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Amos DM (2017) A Chiral Gas-Hydrate Structure Common to the Carbon Dioxide-Water and Hydrogen-Water Systems. in The journal of physical chemistry letters

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Azadi S (2017) The role of van der Waals and exchange interactions in high-pressure solid hydrogen. in Physical chemistry chemical physics : PCCP

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Loach C (2017) Stacking Characteristics of Close Packed Materials in Physical Review Letters

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Magdau I (2017) Charge density wave in hydrogen at high pressure in Journal of Physics: Conference Series

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Magdau I (2017) Simple thermodynamic model for the hydrogen phase diagram in Physical Review B

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Magdau I (2017) Theory of high pressure hydrogen, made simple in Journal of Physics: Conference Series

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Magdau IB (2017) Infrared Peak Splitting from Phonon Localization in Solid Hydrogen. in Physical review letters

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Martinez-Canales M (2017) No experimental Fermi surface measurements have been reported or made on low-temperature martensitic lithium. in Proceedings of the National Academy of Sciences of the United States of America

 
Description The most stable arrangement for atoms in lithium is fcc, not some complicated structure as previously believed.
Hydrogen Raman spectra can be characterised by quantum calculations and are not simply due tooscillations.
Chain melting in Potassium is a phase transformation to a new state of matter
Water can be subducted into the earth in a mineral called brucite
Machine learning can be used to make interatomic potentials for systems with multiple phase transformations
Dynamic compression of zirconium can form crystal structures which do not exist in static compression.
Exploitation Route Experimental verification of the predictions has been done by collaborators in Utah using synchrotron radiation
Sectors Aerospace, Defence and Marine,Energy,Manufacturing, including Industrial Biotechology

URL https://www.research.ed.ac.uk/portal/en/persons/graeme-ackland(8ef4b611-a8a7-441a-8cab-b47d30cb8dcf).html