Castep: Advanced spectroscopies using high-performance computing
Lead Research Organisation:
University of Oxford
Department Name: Materials
Abstract
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Organisations
People |
ORCID iD |
| Jonathan Yates (Principal Investigator) |
Publications
Hasnip PJ
(2014)
Density functional theory in the solid state.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
| Description | Materials modelling codes such as CASTEP are widely used in industry and academia for the design and optimisation of new functional materials. We have extended the CASTEP software to treat systems including non-collinear magnetism and spin-orbit coupling. These properties are vital for the accurate modelling of a host of technologically relevant materials; including magnetic storage, semiconductors, nuclear fuels, multiferroics |
| Exploitation Route | This project concerned a development of the CASTEP software, a widely used computer program to predict the properties of materials using quantum mechanical techniques. The existing CASTEP software is distributed under a mixed model of a free of charge license to UK academic groups, a source-code licence for European academic groups, and a commercial distribution in partnership with Accelrys Inc. (with European HQ in Cambridge, UK). Accelrys plays a key role in enabling the use of technical scientific software within commercial organisations by providing a simple to use graphical user interface (as part of their Materials Studio suite), as well as training and support in using the software. This project opens up new markets for Accelrys, but also makes our new development available for Industrial users, enabling the design of new functional materials in the industries of semiconductors and magnetic storage, as well as nuclear and automotive sectors. |
| Sectors | Aerospace, Defence and Marine,Chemicals,Energy |
| Description | The outcome of this research is incorporated with the Materials Modelling code CASTEP. CASTEP is integrated into Accelrys' Materials Studio package - a materials simulation environment widely used in Industry. Our new developments are vital for the accurate modelling of a host of technologically relevant materials; including magnetic storage, semiconductors, nuclear fuels, multiferroics. |
| First Year Of Impact | 2014 |
| Sector | Aerospace, Defence and Marine,Chemicals,Energy |
| Impact Types | Societal,Economic |
| Title | CASTEP |
| Description | CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. The 2014 release included code for non-collinear magnetism, spin-orbit coupling and the calculations NMR spin-spin (J) couplings. |
| Type Of Technology | Software |
| Year Produced | 2014 |
| Impact | Widely used in academia and industry. The NMR functionality is widely used in the pharmaceutical industry. |
| URL | httP://www.castep.org |