Support for the UK Car-Parrinello Consortium

Lead Research Organisation: University of Cambridge
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 research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek 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.

Publications

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Abdulla M (2015) A first-principles study of the vibrational properties of crystalline tetracene under pressure. in Journal of physics. Condensed matter : an Institute of Physics journal

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O'Regan D (2012) Linear-scaling DFT + U with full local orbital optimization in Physical Review B

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Shah SH (2011) Ab initio energetics of lanthanum substitution in ferroelectric bismuth titanate. in Journal of physics. Condensed matter : an Institute of Physics journal

 
Description The UK Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems.
Exploitation Route CASTEP is sold commercially by Accelrys. Many of the codes we develop or help to develop are used very widely by the academic community. One of UKCP's major codes, CASTEP is sold commercially
Sectors Chemicals,Electronics,Energy

URL http://www.castep.org/
 
Description Access to large computers has been critical for development and testing of new functionality in software and or large production runs
First Year Of Impact 2008
Sector Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic

 
Description E-Infrastructure Leadership Council
Geographic Reach National 
Policy Influence Type Participation in advisory committee
Impact I believe that I have done much to make Government and Research Funders recognise that development of high quality software is an intellectual pursuit of itself (rather than only the application of this software to a scientific problem)..
URL https://www.gov.uk/government/groups/e-infrastructure-leadership-council
 
Description UKCP/Biovia (formerly Accelrys) 
Organisation Engineering and Physical Sciences Research Council (EPSRC)
Department UK Car-Parrinello Consortium
Country United Kingdom 
Sector Academic/University 
PI Contribution We develop CASTEP, they sell it.
Collaborator Contribution A subgroup of the UKCP consortium collectively develop CASTEP
Impact http://accelrys.com/products/materials-studio/publication-references/castep-references/ lists most of the publications with CASTEP - those outputs generated by EPSRC funded investigators are detailed in the publications section. The work is multicisciplinary. Note that our partnership with Biovia provides CASTEP free to all UK academics.
 
Title CASTEP 
Description A quantum mechanical atomistic simulation tool 
Type Of Technology Software 
Impact The software was originally licenced in 1994 but is continually upgraded and improved. It is sold commercially by Biovia (formerly Accelrys) with annual sales in excess of £1million and cumulative sales in excess of $30 
URL http://accelrys.com/products/materials-studio/quantum-and-catalysis-software.html
 
Title ONETEP 
Description ONETEP is a linear scaling quantum mechanical atomistic simulation tool 
Type Of Technology Software 
Impact This software is continuously improved in terms of both functionality and speed. It has been sold commercially by Biovia (formerly Accelrys) since 2004 and now has commercial sales in excess of $4.5million 
URL http://accelrys.com/products/materials-studio/quantum-and-catalysis-software.html