Castep: Advanced spectroscopies using high-performance computing

Lead Research Organisation: University of Oxford
Department Name: Materials


With recent theoretical and computational advances we have been able to calculate the properties of condensed matter systems from first principles. That one can even hope to do this is down to the accuracy of quantum mechanics in describing the chemical bond. Dirac's apocryphal quip that after the discovery of quantum mechanics the rest is chemistry sums it up: if one can solve the Schrodinger equation for something - an atom, a molecule, assemblies of atoms in solids or liquids - one can predict every physical property. Dirac's statement doesn't quite show how difficult doing the rest is, and it has taken great effort and ingenuity to take us to the point of calculating some of the properties of materials with reasonable accuracy. The impact of simulations on our thinking about condensed matter problems is immense. However, the CASTEP code attempt to calculate many properties of materials using only quantum mechanics (in particular, density functional theory).CASTEP is a richly featured first principles electronic structure code and as such its capabilities are numerous. Aiming to calculate any physical property of the system from first principles, the basic quantity is the total energy from which many other quantities are derived. Here we wish to develop CASTEP's range of applications further, making is valuable to a much wider range of scientists which will enable them to perform their research in a fast, reliable and accurate manner.It has been designed specifically for use on high-performance computers, being written from the ground up with a many-core architecture in mind. Castep is one of the most used codes on the UK supercomputing facility, HECToR. We aim to develop an exciting range of new spectroscopic tools that will form a close link between theoretical/computational condensed matter and experimental techniques. Interpretation of experimental spectroscopic data is not straightforward, but if software that is build on a firm, accurate theoretical foundation can be used to generate such data, then direct comparison to experiment can be performed and allow detailed interpretation of the results to be done. This is the aim of the current proposal. Throughout we will maintain the highest quality code design/implementation and testing techniques, as we have consistently done in the past. At the end of this work we will have new functionality in CASTEP that will produce new science. A further proposal (stage 2 of this call) will be used to make the code of a quality such that it can be widely used.


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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
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. 
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