Development of wide-ranging functionality in ONETEP

Lead Research Organisation: Imperial College London
Department Name: Materials

Abstract

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

Publications

10 25 50
publication icon
Andrinopoulos L (2011) Calculating dispersion interactions using maximally localized Wannier functions in The Journal of Chemical Physics

publication icon
Avraam P (2011) Factors influencing the distribution of charge in polar nanocrystals in Physical Review B

publication icon
Avraam P (2012) Fermi-level pinning can determine polarity in semiconductor nanorods in Physical Review B

publication icon
Corsini NR (2013) Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory. in The Journal of chemical physics

publication icon
Corsini NR (2017) Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals. in Nano letters

publication icon
Dziedzic J (2011) Minimal parameter implicit solvent model for ab initio electronic-structure calculations in EPL (Europhysics Letters)

publication icon
Hine N (2012) Linear-scaling density functional theory simulations of polar semiconductor nanorods in Journal of Physics: Conference Series

publication icon
Hine N (2011) Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals in Physical Review B

publication icon
Hine ND (2017) Linear-scaling density functional theory using the projector augmented wave method. in Journal of physics. Condensed matter : an Institute of Physics journal

publication icon
Hine ND (2011) Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory. in The Journal of chemical physics

 
Description Advances in our understanding of materials, and discoveries of new ways to manipulate them, underpin almost all technological breakthroughs: from the semiconductor technology that has enabled the revolution in computing capabilities of microprocessors, to the fibre optic technology that allows the vast communications network that enables the internet.



Quantum mechanical calculations of properties and processes from ``first-principles'' are capable of making accurate quantitative predictions about materials, but they require solving the Schrodinger equation which is extremely difficult. With modern computers and software, this challenge is routinely met with a technique called "density functional theory" (DFT), which seeks to simplify this complex problem into a description solely based on the electron density at each point in space. However, traditional approaches to DFT are not suitable for systems which are large on the quantum-mechanical scale, those comprising thousands of atoms. This is because the computational effort of such methods increases in proportion to the cube the number of atoms.



We have developed, over the last decade, methods to circumvent this poor scaling and replace it with algorithms which scale only linearly with system size. This work has resulted in a package called ONETEP, which is now able to harness the power of modern supercomputers to perform highly-accurate simulations of large-scale nanostructures such as carbon nanotubes, semiconductor nanocrystals, and whole proteins.



ONETEP is at the cutting edge of developments in first principles calculations. However, while the fundamental difficulties of performing accurate first-principles calculations with linear-scaling cost have been solved, at the start of this grant in 2009 only a small core of functionality was available in ONETEP. During the course of this project, the original developers of ONETEP led an ambitious work plan whereby the functionality of the code was significantly enriched while maintaining the code development ethic of ONETEP, namely that software is robust, user-friendly, modular, portable and highly efficient on current and future high-performance computing technologies.



The developments were also challenging from a theoretical point of view as they had to be formulated within the linear-scaling framework of ONETEP, using its formulation of DFT in terms of in situ optimised localised functions. While there is still much more to be done, the result of this project is a software tool that is already capable of advanced materials simulation at the nanoscale with unprecedented accuracy and which has already found application in simulations in molecular biology, nanostructures and materials, which underpin solutions in current priority areas such as energy, environment and health.
Exploitation Route The developments that were made as part of this project are available for use by the wider community of electronic structure researchers in academia and industry on a broad range of scientific problems.

Several of the publications resulting from this work describe the reformulation of theory and its implementation for use in a linear-scaling approach, which will be of benefit to the developers of other electronic structure codes.
Sectors Chemicals,Electronics,Energy,Environment,Healthcare,Pharmaceuticals and Medical Biotechnology
URL http://www.onetep.org
 
Description Two key goals in this project were (i) to maximise the economic impact of the ONETEP code by enabling new types of simulations of materials; and (ii) to maximise its potential impact by making the ONETEP code usable across multiple disciplines, particularly by researchers who do not consider themselves experts in electronic structure theory. For this reason, we partnered with Accelrys (now Biovia), a leading provider of scientific software that supports industries and organizations that rely on scientific innovation to differentiate themselves. Accelrys and its customers recognized early on that ONETEP offers the technology to perform simulations that are currently unattainable in any other way and in a package that is accessible to industry R&D teams. This led to the decision by Accelrys to license ONETEP via Cambridge University's technology transfer office (Cambridge Enterprise Ltd) and to support it in their Materials Studio graphical user interface, enabling its use for R&D within a range of industries.
First Year Of Impact 2004
Sector Chemicals,Electronics,Energy,Environment,Pharmaceuticals and Medical Biotechnology
Impact Types Economic
 
Description Accelrys (now Dassault Systemes) 
Organisation Accelrys
Country United Kingdom 
Sector Private 
PI Contribution The ONETEP Developers Group work closely with our partners at Accelrys (now Dassault Systemes) 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 Accelrys provides the resources required to ensure a continued support of the new developments into commercial quality software environments. In particular, Accelrys 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. Accelrys also provided each member of the ONETEP Developers Group with the whole of the Materials Studio(TM) software suite with a pricing value in the region of £70,000.
Impact Total commercial revenue from ONETEP to date exceeds £2M from over 200 organisations worldwide.
Start Year 2009
 
Title ONETEP software 
Description ONETEP is one of the leading codes of its kind for large-scale first-principles quantum mechanical simulations of materials. 
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), 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 £2M 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 2013 
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 Systemes), 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 £2M from over 200 organisations worldwide. 
URL http://www.onetep.org