Support for the UKCP consortium

Lead Research Organisation: Science and Technology Facilities Council
Department Name: Scientific Computing Department

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.
 
Description The software and techniques developed with the aid of this award enable further research in materials science. Certain experimental techniques used in, for example, pharmaceutical development and consumer electronics, can be simulated on both a wider range of substances and for new experimental methods. This award has also enabled the development of new simulation and analysis tools for the Muon spectroscopy community. The advanced experimental techniques provided by Muons at world-class facilities can now provide deeper scientific insight by combining the experimental analysis with simulated data.
Exploitation Route Application of the CASTEP code to novel scientific studies. Development of the CASTEP code to extend existing functionality and to add novel methods.
Sectors Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
 
Description Algorithm development and implementation in the software package CASTEP. This package is made available commercially through BIOVIA Materials Studio. This award aided algorithm development for Raman intensities (improved efficiency and scaling) and Nonlinear Optical properties (new functionality for CASTEP), which is now available for commercial users of CASTEP.
First Year Of Impact 2019
Sector Chemicals,Energy,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic
 
Description PACE: Proper Analysis of Coherent Excitations 
Organisation ISIS Neutron Source Facility
Country United Kingdom 
Sector Learned Society 
PI Contribution Advice on sustainable software development. Lending expertise on use of, and code development for, High Performance Computing. Assistance in algorithm development and knowledge sharing of existing simulation tools.
Collaborator Contribution Demonstration of a novel use case for CASTEP derived data, that highlighted inefficiencies in the then existing methods and led to the development of new post-processing tools for CASTEP and Phonopy.
Impact Euphonic - https://doi.org/10.5286/software/euphonic. A software library for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.
Start Year 2019
 
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 
Impact CASTEP is a general purpose atomistic modelling software, available free-of-charge for academic use worldwide (approx. 800 licence holding groups) and in industry through BIOVIA's Materials Studio. Areas covered include semiconductors, pharmaceuticals and energy materials research. 
URL http://www.castep.org
 
Title Euphonic 
Description Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants. 
Type Of Technology Software 
Year Produced 2021 
Open Source License? Yes  
Impact Euphonic enables analysis of vibrational excitations observed during neutron scattering experiments that was previously impractical. The software bridges the gap between simulated and experimental data by implementing fast and efficient conversion of simulated force constants to dynamical structure factors corresponding to the millions of data points collected during a typical experiment. At time of submission there is a publication in preparation describing Euphonic and other scientific publications in preparation that have already made use of the software. 
URL https://doi.org/10.5286/software/euphonic
 
Description Advanced CASTEP Developer Workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This CASTEP Developer Workshop is for scientists who wish to develop new methods or tools based on ab initio calculations with the CASTEP computer program. The Workshop will comprise short informal talks on the design and implementation of CASTEP, as well as extensive laboratory sessions to enable participants to work alongside existing CASTEP developers.
The aim is to teach the design principles and practical aspects of the DFT implementation within the CASTEP plane-wave pseudopotential code, and to facilitate the development of robust, high-quality tools and extensions to the code. To this end the workshop consists of lectures and practical hands-on sessions, allowing the participants to work alongside existing CASTEP developers.
Year(s) Of Engagement Activity 2015,2017,2019
URL http://www.castep.org/CASTEP/DeveloperWorkshop2019
 
Description CASTEP Training Workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. Each year has two specialist themes. However, the workshop will be of interest to researchers from a wide variety of disciplines.
The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop consists of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster.
Year(s) Of Engagement Activity 2009,2013,2014,2015,2016,2017,2018,2019
URL http://www.castep.org/CASTEP/Workshops
 
Description STFC ISIS Neutron Training Course 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact This is an annual activity with approximately 12 participants per year, primarily aimed at PhD and postdoctoral researchers. Dominik Jochym provides an introduction to computer simulation and the capabilities of density functional theory as applied to neutron scattering techniques, through lectures and hands-on demonstrations with the CASTEP software package. For any experiments carried out at the ISIS facility, simulations are now a standard component in the interpretation of data and subsequent publication of findings.
Year(s) Of Engagement Activity 2018,2019,2020
URL https://www.isis.stfc.ac.uk/Pages/ISIS-Neutron-Training-Course.aspx