Support for the UKCP consortium

Lead Research Organisation: Durham University
Department Name: Physics

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 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.

Publications

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Gillen R (2013) Nature of the electronic band gap in lanthanide oxides in Physical Review B

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Guo Y (2015) The effects of screening length in the non-local screened-exchange functional. in Journal of physics. Condensed matter : an Institute of Physics journal

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Gutmann MJ (2013) Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5. in Journal of physics. Condensed matter : an Institute of Physics journal

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Hasnip PJ (2014) Density functional theory in the solid state. in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

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Klarskov, Pernille (2014) Numerical Investigation of Ultrafast interaction between THz Fields and Crystalline Materials in 2014 Conference on Lasers and Electro-Optics (Cleo)

 
Description Advances in electronic structure methods and applications.
Exploitation Route Academic and industrial interest. Software use.
Sectors Chemicals,Electronics

 
Description Academic advances. Scientific software production.
First Year Of Impact 2001
Sector Chemicals,Electronics,Energy
Impact Types Economic

 
Title Castep 
Description Electronic structure code 
Type Of Technology Software 
Year Produced 2011 
Impact Commercial 
URL http://www.castep.org