A platform for future development and application of the ONETEP software

Lead Research Organisation: Imperial College London
Department Name: Materials

Abstract

Computer simulations play a growing role in our society e.g. flight simulators allow pilots to be trained more cheaply and safely than in the air. In science and technology, computer simulation is a powerful tool for understanding or even predicting complex processes in real materials. Simulations are often used alongside conventional experiments, but they can also be used in situations where experiments would be too expensive or even impossible to perform e.g. when studying materials in extreme conditions such as the high temperatures and pressures found in the Earth's core.

The turn of the last century saw the start of a scientific revolution with the discovery of quantum mechanics (QM), a theory that describes the world on the atomic scale with astonishing accuracy, and thus provides the foundation for all of low-energy physics, chemistry and biology. In principle at least, quantum mechanics underlies the microelectronics, chemical and pharamaceutical industries upon which our society relies today. The challenge is that the equations of QM are very complicated. Even on the fastest computers it is only possible to solve them exactly for small molecules, whereas the systems of interest to scientists today contain many thousands. Even the rapid and relentless progress of computer technology cannot overcome this because of the scaling of the problem.

The work needed to complete a task usually increases with its size e.g. the time taken to mow a lawn is proportional to its area: double the size of the garden and it takes twice as long. This is an example of linear scaling, but the effort to do many tasks increases more rapidly. Arranging a hand in a game of cards usually scales as the square of the number of objects involved: triple the number of cards and it takes nine (three squared) times as long. Some are even worse e.g. solving the travelling salesman problem to find the quickest route which visits a given set of locations. Adding one extra location doubles the amount of time to solve the problem. If three locations can be done in one minute, four will take two minutes, and five will take four minutes. Just 22 will take a whole year! Solving QM exactly scales like this when increasing the number of atoms being simulated.

However in the 1960s a leap forward was made with the discovery of density-functional theory (DFT), for which the Nobel Prize was awarded in 1998. The remarkable result of DFT is that the physical properties of the whole system (the answers to the questions we want to ask) can in principle be calculated in a time that scales linearly with the number of atoms. The research proposed here relates to one of the leading pieces of software for performing linear-scaling DFT calculations in the world. This ONETEP code has been demonstrated on systems containing up to 30,000 atoms so far. This method will expand the scope and scale of QM simulations across a wide range of fields. The problems we intend to address using this Platform grant include:
- giving insight into the design of new drugs by simulating the interactions between proteins
- designing new materials for solar energy conversion and storage
- studying the properties of nanoparticles as catalysts for chemical reactions
- understanding the microscopic processes associated with friction that cause machinery to wear out

Our vision is to create a virtual laboratory which uses ONETEP as one of a family of techniques to simulate the results of real experiments e.g. how a material absorbs light. The virtual lab gives total control: you can change the arrangement of atoms in a material or molecule and see the effect. The virtual lab will never replace the real one, but it promises to be a powerful tool alongside it.

Planned Impact

In 2004, Accelrys adopted the ONETEP software as the flagship for a new Nanotechnology Consortium aimed at industrial and government partners, that ultimately attracted over 30 members worldwide. Accelrys is a leading scientific research and development software and service company. It is listed on the NASDAQ Global Select market and based in San Diego with European headquarters in Cambridge. It has 1,300 customers including 29 of the top 30 pharma/biotech companies, 4 of the top 5 chemicals companies and the top 5 aerospace companies. In particular, it has an established position in the field of materials modelling and simulation currently based around the Materials Studio application.

Members of the ONETEP Developers' Group (ODG - at that time consisting of the four applicants) contributed to training events across Europe and the US and a new staff position at Accelrys was created to develop the interface of consortium software with Materials Studio. In 2008, after the end of the first phase of the consortium, ONETEP was launched as a new product within Materials Studio. Total revenue from ONETEP to date exceeds £1M from over 200 organisations worldwide.

The licensing of intellectual property (IP) was handled by Cambridge Enterprise. As a result of these IP transfer agreements, new functionality developed outside the ODG has been secured and is being made available to customers of Accelrys through the Materials Studio interface. This pipeline will continue to be used to an increasing extent as the Platform (i) enables the team to expand and (ii) expedites the delivery of new code by maintaining the support of key PDRAs. Thus the knowledge associated with new simulation techniques developed by the ONETEP team for their own academic purposes will be efficiently converted into new tools readily available to ONETEP users across the industrial and government sectors. As the importance of materials simulation for research and development grows within industry, so the development of new methodologies with expanded capabilities such as ONETEP will contribute to the UK economy through the creation of jobs and improved products.

The ODG has direct collaborations with the pharmaceutical company Boehringer Ingelheim and the chemicals company Johnson Matthey, both of which have sponsored CASE studentships at Southampton. At Imperial there are links with the energy company E.ON. We intend to keep working to increase the number of industrial collaborators.

Members of the ODG will continue to work with Accelrys to provide training for customers. The Platform will benefit all users of the code by providing for the maintenance and enhancement by the key PDRAs of online support at the ONETEP Wiki (www.onetep.org). During the Platform we plan to extend a new paradigm for training to industrial and government users of the code through Accelrys, based on the format of the ONETEP Master Class held in Cambridge in July 2011.

Finally, the training of individuals working within the ONETEP team will make a significant impact. PhD students and PDRAs at the three institutions receive a rigorous training in computational science, numerical methods and parallel programming, all within a collaborative environment characterised by an ethos that embraces best practice in software development. Although most of the researchers leaving the team to date have continued in academia, at least in the short term, two recently-graduated PhD students have gone on to use their skills in employment at MathWorks , the developers of the MATLAB software, and another is now working for Arqiva developing software for simulations of wireless audio and video broadcasting. As the Platform fuels the growth of the team, so the number of highly-trained individuals with combined skills in computational science and software development will increase, helping to fill the skills gap identified by the numerous international reports cited in the case for support.

Publications

10 25 50
 
Description The ONETEP code aims to enable the simulation of materials at the level of the behaviour of electrons so that insight into processes at this scale can be gained and the properties of new materials predicted. The task of solving the quantum-mechanical equations is formidable, and this project has enabled high performance computers with thousands of processors to be used efficiently to simulate tens of thousands of atoms. This enables much more realistic simulations to be performed.
This Platform Grant underpins the development of new functionality within the code and its application to a wide variety of systems including nanomaterials and biological macromolecules.
Exploitation Route The ONETEP code has been licensed to Accelrys (now BIOVIA, part of Dassault Systèmes) for commercial distribution as part of the Materials Studio suite of materials modelling software. Over 200 organisations have currently purchased licenses worldwide to use the code in their own research and development. Academic licenses are also available from Cambridge Enterprise Ltd.
Sectors Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Transport

URL http://www.onetep.org/
 
Description BIOVIA, part of Dassault Systèmes (formerly Accelrys) is a leading scientific research and development software and service company. It has 1,300 customers including 29 of the top 30 pharma/biotech companies, 4 of the top 5 chemicals companies and the top 5 aerospace companies. In particular, it has an established position in the field of materials modelling and simulation currently based around the Materials Studio application. This provides a graphical interface to a wide variety of simulation software. In 2004, the company adopted ONETEP as the flagship for a new Nanotechnology Consortium aimed at industrial and government partners, that ultimately attracted over 30 members worldwide. Members of the ONETEP Developers' Group (ODG) contributed to training events across Europe and the US and a new staff position within the company was created to develop the interface of consortium software with Materials Studio. In 2008, after the end of the first phase of the consortium, ONETEP was launched as a new product within Materials Studio. Total revenue from ONETEP to date exceeds $6M from over 200 organisations worldwide. The licensing of intellectual property (IP) was handled by Cambridge Enterprise, which also facilitates the sale of inexpensive academic licenses worldwide and the administration of collaboration agreements between members of the ODG and other groups (industrial as well as academic) worldwide. The IP transfer agreements that have been put in place provided an efficient pathway for the improvements and new functionality generated by this award to be disseminated to customers of BIOVIA through the Materials Studio interface.
First Year Of Impact 2004
Sector Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Transport
Impact Types Economic

 
Description Computational Science and Engineering: Software Flagship Project Call
Amount £609,469 (GBP)
Funding ID EP/P02209X/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 05/2017 
End 10/2019
 
Description Accelrys (now Dassault Systèmes BIOVIA) 
Organisation Accelrys
Country United Kingdom 
Sector Private 
PI Contribution The ONETEP Developers Group works closely with our partners at Dassault Systèmes BIOVIA (formerly Accelrys) to make sure the latest research developments in the software are exposed to the industrial, government lab and academic users of the commercial code, in order to maximise the impact of these developments.
Collaborator Contribution BIOVIA provides the resources required to ensure a continued support of the new developments into commercial quality software environments. In particular, BIOVIA has committed to devoting the equivalent of roughly one full time person to the integration, bug fixing, quality control, scientific support and marketing of ONETEP over the duration of this award at a value in the region of £100,000 per year. BIOVIA also provides each member of the ONETEP Developers Group with the whole of the Materials Studio(TM) software suite with an academic price in the region of £70,000.
Impact Total commercial revenue from ONETEP to date exceeds £4.5M from over 200 organisations worldwide.
Start Year 2012
 
Title ONETEP software 
Description ONETEP is one of the leading codes of its kind for large-scale first-principles quantum mechanical simulations of materials. It is described in further detail on the ONETEP website at www.onetep.org 
IP Reference  
Protection Copyrighted (e.g. software)
Year Protection Granted
Licensed Yes
Impact ONETEP is unique in being sold commercially: in 2004 it was adopted by Accelrys (now Dassault Systemes BIOVIA), a leading scientific software company, as the flagship for a new international Nanotechnology Consortium of mainly industrial and government partners, leading to its launch as a new product within the Materials Studio suite of software in 2008. An inexpensive academic license is also available worldwide direct from Cambridge Enterprise Ltd. Total revenue from ONETEP to date exceeds $4.5M from over 200 organisations worldwide.
 
Title ONETEP linear-scaling DFT code 
Description Linear-scaling density-functional theory code for understanding and predicting the properties of materials from first-principles quantum mechanics. 
Type Of Technology Software 
Year Produced 2016 
Impact ONETEP is continually developed and new, updated versions are released on an annual basis. The developments associated with this grant were released during the period of the grant, between 2009 and 2013. It is one of the leading codes of its kind in the world and unique in being sold commercially: in 2004 it was adopted by Accelrys (now Dassault Systèmes BIOVIA), a leading scientific software company, as the flagship for a new international Nanotechnology Consortium of mainly industrial and government partners, leading to its launch as a new product within the Materials Studio suite of software in 2008. An inexpensive academic license is also available worldwide direct from Cambridge Enterprise Ltd. Total revenue from ONETEP to date exceeds $4.5M from over 200 organisations worldwide. 
URL http://www.onetep.org/