Support for the UKCP consortium

Lead Research Organisation: University of Oxford
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

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Bartók AP (2019) Regularized SCAN functional. in The Journal of chemical physics

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Hage FS (2018) Nanoscale momentum-resolved vibrational spectroscopy. in Science advances

 
Description The work in this grant directly supported the development of the stable meta-GGA density functional (rSCAN). This increases the accuracy of the predictions made by first principles calculations.

The computational resources provided by the award contributed towards a computational method to interpret ultra-low-loss Electronic Energy Loss spectroscopy. This technique enabled the characterisation of lattice vibrations at nanoscale resolution as observed in the Electron Microscopy. This provides a new tool for materials characterisation
Exploitation Route The rSCAN functional is available to academic users under the free CASTEP licence, it is also available to Industrial users via Biovia's Materials Studio package. This has improved the underlying accuracy of materials modelling techniques available to industrial users across a wider range of sectors.
Sectors Chemicals

Energy

Pharmaceuticals and Medical Biotechnology

URL http://www.ukcp.ac.uk
 
Description The work in this grant directly supported the development of the stable meta-GGA density functional (rSCAN). Whilst being available to academic users under the free CASTEP licence, it is also available to Industrial users via Biovia's Materials Studio package. This has improved the underlying accuracy of materials modelling techniques available to industrial users across a wider range of sectors.
First Year Of Impact 2020
Sector Chemicals,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
Impact Types Economic

 
Description The UK Car-Parrinello HEC Consortium
Amount £563,229 (GBP)
Funding ID EP/X035891/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2023 
End 12/2026
 
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 
Type Of Technology Software 
Year Produced 2018 
Impact NMR functionality widely used in pharmaceutical and catalysis industries. 
URL http://www.castep.org
 
Title CASTEP 
Description Version 21 of the CASTEP Materials Modelling Code 
Type Of Technology Software 
Year Produced 2021 
Impact Freely available to academic. Commercial licence available to Industry - widely used in pharmaceutical, catalysis, sectors. 
URL http://www.castep.org
 
Title CASTEP v20 
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. 
Type Of Technology Software 
Year Produced 2019 
Impact The 2020 release of CASTEP included support for meta-GGA functionals - specifically rSCAN developed in Oxford during this award. The represents a step change in the accuracy of the simulations. CASTEP / NMR-CASTEP are widely used in the pharmaceutical, catalysis and petrochemical industries. 
URL http://www.castep.org