Development of wide-ranging functionality in ONETEP

Lead Research Organisation: University of Cambridge
Department Name: Physics

Abstract

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Publications

10 25 50
 
Description This project has increased the speed and functionality of the linear scaling density functional theory code ONETEP which allows quantum mechanical calculations to be applied to systems containing many thousands of atoms.
Exploitation Route ONETEP is used in industry already but I expect that exemplar calculations presently being carried out demonstrating both the enhanced functionality and the increase in speed will lead to in increased volume of commericial sales of the code. The ONETEP code is available to industry and academics - it is licenced to Acclelrys.
Sectors Chemicals

Electronics

Energy

Healthcare

Pharmaceuticals and Medical Biotechnology

URL http://www2.tcm.phy.cam.ac.uk/onetep/
 
Description This grant allowed the addition of a range of functionality to the ONETEP code and, equally importantly, software and algorithm development to considerably speed up the code. The aim of this work was to allow a wider range of science to become accessible to first principles density functional theory simulations. Given that the ONETEP existed before this grant, the work had an impact from the very beginning of the funding period. However, a key challenge to this approach is that, by definition, large systems are associated with long timescales and while ONETEP addresses the system size challenge the timescale problem remains a challenge though now (ie 2014) increased computational resources and new techniques for phase space searching are beginning to address this final issue. This, in time, will allow ONETEP to be used as routinely and widely as 'conventional' codes are at present. ONETEP was sold commercially during the whole of this grant period.
First Year Of Impact 2009
Sector Chemicals,Electronics,Energy
Impact Types Economic

 
Description Biovia (formerly Accelrys) 
Organisation Dassault Group
Department BIOVIA
Country United States 
Sector Private 
PI Contribution We develop ONETEP, Biovia sell it.
Collaborator Contribution The ONETEP Developers Group created and continue to develop the code.
Impact http://www2.tcm.phy.cam.ac.uk/onetep/Main/Publications
 
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