Development of wide-ranging functionality in ONETEP
Lead Research Organisation:
University of Cambridge
Department Name: Physics
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.
People |
ORCID iD |
| Michael Payne (Principal Investigator) |
Publications
Bell R
(2015)
Electronic transport calculations in the onetep code: Implementation and applications
in Computer Physics Communications
Dubois SM
(2013)
Spin filtering and magneto-resistive effect at the graphene/h-BN ribbon interface.
in ACS nano
Dziedzic J
(2011)
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
in EPL (Europhysics Letters)
Hine N
(2011)
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
in Physical Review B
Hine N
(2009)
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
in Computer Physics Communications
Hine ND
(2010)
Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.
in The Journal of chemical physics
Lee LP
(2013)
Natural bond orbital analysis in the ONETEP code: applications to large protein systems.
in Journal of computational chemistry
Lever G
(2013)
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
in Journal of physics. Condensed matter : an Institute of Physics journal
Lherbier A
(2012)
Transport properties of graphene containing structural defects
in Physical Review B
| 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 |