Tier 2 Hub in Materials and Molecular Modelling
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
This proposal brings together a consortium of partners to create a national Tier 2 Hub for materials and molecular modelling (MMM).
Materials have an enormous impact on the UK economy: according to the former Minister of State for Universities and Science, UK businesses that produce and process materials have a turnover of around £170 billion per annum and represent 15% of UK GDP. At the heart of almost every modern technology, including energy generation, storage and supply, transportation, electronic devices, defence and security, healthcare, and the environment, it is materials that place practical limits on efficiency, reliability and cost.
MMM is an inherently interdisciplinary 'field' of physicists, chemists, engineers, materials scientists, biologists, geologists, and more who use HPC to enable transformative discoveries of importance to science and industry. The predictive capability of MMM has increased significantly in recent years. MMM can provide fundamental insights into the processes and mechanisms that underlie physical phenomena and has become an indispensable element of contemporary materials research. It is no exaggeration to state that MMM is changing how new materials-based technologies are developed, acting as a guide for experimental research, helping to speed up progress and save resources. It is a rapidly expanding field and one in which the UK has consistently been world-leading.
The rapid growth of the field has created an unprecedented need for HPC, particularly for medium-sized high-capacity simulations for which many materials science codes are well-optimised. This Hub will support and enable the MMM community at a time when the ARCHER Tier 1 service is under increasing pressure owing to the success of EPSRC in fostering the growth of HPC research. The establishment of a Tier 2 Hub for MMM will rebalance the ecosystem for this key engineering and physical sciences community, facilitating effective use of the appropriate system to speed up the time to science. It will be strongly integrated with the ARCHER Tier 1 service, optimising the value and impact delivered by ARCHER by enabling a greater concentration of capability jobs.
The Hub will leverage the design of UCL's Grace HPC facility to ensure efficient, reliable and timely delivery, with ease of access and use being of paramount importance. The UCL Research Computing Group has considerable experience in HPC and in supporting codes and applications used by the MMM community, in professional IT service delivery, and in collaborative working through membership of e.g. the Science and Engineering South Consortium.
Strategies for working with ARCHER, its relevant high-end computing (HEC) consortia, other possible Tier 2 facilities, Centres for Doctoral Training, the Sir Henry Royce Institute, the UK Catalysis Hub, and other computational networks have been identified. This will ensure that the Materials Hub complements and enhances the national e-research landscape, leveraging other substantial UK investments in MMM-related research.
We will build on the track record of the Thomas Young Centre, The London Centre for the Theory and Simulation of Materials, in terms of community, industry engagement and training to ensure that this Hub eases the barriers for new entrants to the field and serves the UK MMM community as a whole.
Materials have an enormous impact on the UK economy: according to the former Minister of State for Universities and Science, UK businesses that produce and process materials have a turnover of around £170 billion per annum and represent 15% of UK GDP. At the heart of almost every modern technology, including energy generation, storage and supply, transportation, electronic devices, defence and security, healthcare, and the environment, it is materials that place practical limits on efficiency, reliability and cost.
MMM is an inherently interdisciplinary 'field' of physicists, chemists, engineers, materials scientists, biologists, geologists, and more who use HPC to enable transformative discoveries of importance to science and industry. The predictive capability of MMM has increased significantly in recent years. MMM can provide fundamental insights into the processes and mechanisms that underlie physical phenomena and has become an indispensable element of contemporary materials research. It is no exaggeration to state that MMM is changing how new materials-based technologies are developed, acting as a guide for experimental research, helping to speed up progress and save resources. It is a rapidly expanding field and one in which the UK has consistently been world-leading.
The rapid growth of the field has created an unprecedented need for HPC, particularly for medium-sized high-capacity simulations for which many materials science codes are well-optimised. This Hub will support and enable the MMM community at a time when the ARCHER Tier 1 service is under increasing pressure owing to the success of EPSRC in fostering the growth of HPC research. The establishment of a Tier 2 Hub for MMM will rebalance the ecosystem for this key engineering and physical sciences community, facilitating effective use of the appropriate system to speed up the time to science. It will be strongly integrated with the ARCHER Tier 1 service, optimising the value and impact delivered by ARCHER by enabling a greater concentration of capability jobs.
The Hub will leverage the design of UCL's Grace HPC facility to ensure efficient, reliable and timely delivery, with ease of access and use being of paramount importance. The UCL Research Computing Group has considerable experience in HPC and in supporting codes and applications used by the MMM community, in professional IT service delivery, and in collaborative working through membership of e.g. the Science and Engineering South Consortium.
Strategies for working with ARCHER, its relevant high-end computing (HEC) consortia, other possible Tier 2 facilities, Centres for Doctoral Training, the Sir Henry Royce Institute, the UK Catalysis Hub, and other computational networks have been identified. This will ensure that the Materials Hub complements and enhances the national e-research landscape, leveraging other substantial UK investments in MMM-related research.
We will build on the track record of the Thomas Young Centre, The London Centre for the Theory and Simulation of Materials, in terms of community, industry engagement and training to ensure that this Hub eases the barriers for new entrants to the field and serves the UK MMM community as a whole.
Planned Impact
The UK is a global leader in MMM and Advanced Materials contribute a significant proportion of the UK's GDP. In recognition of this the UK government and EPSRC have strongly supported MMM and acknowledged that strength in this area is of strategic importance. The Materials Hub will enhance the UK's academic capability in MMM and help to protect long-term capability and its associated socio-economic impacts.
The Hub will reduce the time to science for MMM research, which would increase the speed that knowledge is generated and consequently publications and important insights for our experimental and industrial collaborators.
The Hub will support scientific projects across the breadth of MMM. Grand challenge themes that the Hub will give a significant boost to include Catalysis, Materials Discovery, Software Development, and Multi-Scale Modelling. Scientific progress in these areas will aid the development of more efficient and cost-effective catalysts, novel materials for e.g. energy generation and hydrogen storage, faster and more accurate computer codes for materials modelling, and a deeper understanding of how materials behave across length- and time-scales. In the longer term this will have a positive impact on the wider economy and help realise the government's vision for Advanced Materials as one of the "eight great technologies which will propel the UK economy to future growth" (https://www.gov.uk/government/speeches/eight-great-technologies).
Key discoveries from the Hub's research will be disseminated widely via peer-reviewed publications, conference presentations, workshops, conferences, outreach activities and the Hub's website.
The Hub will reduce the time to science for MMM research, which would increase the speed that knowledge is generated and consequently publications and important insights for our experimental and industrial collaborators.
The Hub will support scientific projects across the breadth of MMM. Grand challenge themes that the Hub will give a significant boost to include Catalysis, Materials Discovery, Software Development, and Multi-Scale Modelling. Scientific progress in these areas will aid the development of more efficient and cost-effective catalysts, novel materials for e.g. energy generation and hydrogen storage, faster and more accurate computer codes for materials modelling, and a deeper understanding of how materials behave across length- and time-scales. In the longer term this will have a positive impact on the wider economy and help realise the government's vision for Advanced Materials as one of the "eight great technologies which will propel the UK economy to future growth" (https://www.gov.uk/government/speeches/eight-great-technologies).
Key discoveries from the Hub's research will be disseminated widely via peer-reviewed publications, conference presentations, workshops, conferences, outreach activities and the Hub's website.
Organisations
- University College London (Lead Research Organisation)
- Dassault Group (Collaboration)
- UK Car-Parrinello Consortium (Project Partner)
- OCF Plc (Project Partner)
- UNIVERSITY OF EDINBURGH (Project Partner)
- Queen's University Belfast (Project Partner)
- Imperial College London (Project Partner)
- University of Kent (Project Partner)
- Queen Mary University of London (Project Partner)
- University of Cambridge (Project Partner)
- University of Oxford (Project Partner)
- University of Southampton (Project Partner)
- King's College London (Project Partner)
Publications
Chen K
(2018)
Enhanced thermoelectric performance of Sn-doped Cu 3 SbS 4
in Journal of Materials Chemistry C
Gittins JW
(2021)
Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal-organic frameworks.
in Journal of materials chemistry. A
Brlec K
(2022)
Y2Ti2O5S2 - a promising n-type oxysulphide for thermoelectric applications.
in Journal of materials chemistry. A
Allen DJW
(2021)
Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics.
in Journal of materials chemistry. C
Wood N
(2023)
First principles insights into oxide/polymer composites: SrTiO3/polyaniline/graphene
in Journal of Materials Science & Technology
Bai J
(2020)
Synthesis of Bi2S3/carbon nanocomposites as anode materials for lithium-ion batteries
in Journal of Materials Science & Technology
Pu J
(2021)
Growth and self-jumping of single condensed droplet on nanostructured surfaces: A molecular dynamics simulation
in Journal of Molecular Liquids
Ishkhanyan H
(2022)
NSAID solubilisation promotes morphological transitions in Triton X-114 surfactant micelles
in Journal of Molecular Liquids
Madero-Castro R
(2021)
The role of hydrogen bonding in the dehydration of bioalcohols in hydrophobic pervaporation membranes
in Journal of Molecular Liquids
Podgurschi V
(2022)
Atomistic modelling of iodine-oxygen interactions in strained sub-oxides of zirconium
in Journal of Nuclear Materials
Lebon B
(2023)
directChillFoam: an OpenFOAM application for direct-chill casting
in Journal of Open Source Software
Hibbard T
(2023)
Preparation and Physiochemical Analysis of Novel Ciprofloxacin / Dicarboxylic Acid Salts.
in Journal of pharmaceutical sciences
Begg S
(2020)
Fluctuations and non-Hermiticity in the stochastic approach to quantum spins
in Journal of Physics A: Mathematical and Theoretical
De Nicola S
(2019)
Stochastic approach to non-equilibrium quantum spin systems
in Journal of Physics A: Mathematical and Theoretical
Ellaby T
(2018)
Ideal versus real: simulated annealing of experimentally derived and geometric platinum nanoparticles.
in Journal of physics. Condensed matter : an Institute of Physics journal
Ratcliff LE
(2021)
Exploring metastable states in UO2using hybrid functionals and dynamical mean field theory.
in Journal of physics. Condensed matter : an Institute of Physics journal
Davies PAG
(2018)
A two-phase Hessian approach improves the DFT relaxation of slabs.
in Journal of physics. Condensed matter : an Institute of Physics journal
Troncoso JF
(2020)
Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations.
in Journal of physics. Condensed matter : an Institute of Physics journal
Baletto F
(2019)
Structural properties of sub-nanometer metallic clusters.
in Journal of physics. Condensed matter : an Institute of Physics journal
Cen J
(2023)
Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction
in Journal of Physics: Energy
Wu R
(2023)
Tilt-induced charge localisation in phosphide antiperovskite photovoltaics
in Journal of Physics: Materials
De Nicola S
(2020)
Non-equilibrium quantum spin dynamics from classical stochastic processes
in Journal of Statistical Mechanics: Theory and Experiment
Zhu Q
(2022)
Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal.
in Journal of the American Chemical Society
Gerrard N
(2019)
Strain Relief during Ice Growth on a Hexagonal Template.
in Journal of the American Chemical Society
Shin S
(2023)
Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks
in Journal of the American Chemical Society
Fanelli R
(2019)
Organocatalytic Access to a cis -Cyclopentyl-?-amino Acid: An Intriguing Model of Selectivity and Formation of a Stable 10/12-Helix from the Corresponding ?/a-Peptide
in Journal of the American Chemical Society
Van IJzendoorn Bono
(2022)
A Zintl Cluster for Transition Metal-Free Catalysis: C= O Bond Reductions
in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Vulcano R
(2017)
Toward Fractioning of Isomers through Binding-Induced Acceleration of Azobenzene Switching.
in Journal of the American Chemical Society
Chen CH
(2019)
Simulation-Guided Rational de Novo Design of a Small Pore-Forming Antimicrobial Peptide.
in Journal of the American Chemical Society
Kollias L
(2022)
Understanding Metal-Organic Framework Nucleation from a Solution with Evolving Graphs.
in Journal of the American Chemical Society
Moran RF
(2019)
Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7.
in Journal of the American Chemical Society
Van IJzendoorn B
(2022)
A Zintl Cluster for Transition Metal-Free Catalysis: C-O Bond Reductions.
in Journal of the American Chemical Society
Fallon KJ
(2019)
Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials.
in Journal of the American Chemical Society
Gattinoni C
(2019)
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods.
in Langmuir : the ACS journal of surfaces and colloids
Ziolek RM
(2020)
Structure and Dynamics of Nanoconfined Water Between Surfactant Monolayers.
in Langmuir : the ACS journal of surfaces and colloids
Pu JH
(2020)
Generation and Evolution of Nanobubbles on Heated Nanoparticles: A Molecular Dynamics Study.
in Langmuir : the ACS journal of surfaces and colloids
Pu JH
(2020)
Dependences of Formation and Transition of the Surface Condensation Mode on Wettability and Temperature Difference.
in Langmuir : the ACS journal of surfaces and colloids
Pu JH
(2021)
Stable and Efficient Nanofilm Pure Evaporation on Nanopillar Surfaces.
in Langmuir : the ACS journal of surfaces and colloids
Antunes L
(2023)
Predicting thermoelectric transport properties from composition with attention-based deep learning
in Machine Learning: Science and Technology
Ziolek R
(2020)
Understanding the pH-Directed Self-Assembly of a Four-Arm Block Copolymer
in Macromolecules
Molinari N
(2021)
Designing Nanoparticles as Glues for Hydrogels: Insights from a Microscopic Model
in Macromolecules
Ziolek R
(2021)
Unsupervised Learning Unravels the Structure of Four-Arm and Linear Block Copolymer Micelles
in Macromolecules
Ingham M
(2023)
Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO 2 reduction
in Materials Advances
Holland J
(2022)
Ab initio study of lithium intercalation into a graphite nanoparticle
in Materials Advances
Ingham Michael
(2023)
Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO
2 reduction
in MATERIALS ADVANCES
Ng B
(2023)
Molecular layer-by-layer re-stacking of MoS 2 -In 2 Se 3 by electrostatic means: assembly of a new layered photocatalyst
in Materials Chemistry Frontiers
Huang J
(2023)
Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields.
in Materials horizons
Swallow J
(2020)
Resonant doping for high mobility transparent conductors: the case of Mo-doped In 2 O 3
in Materials Horizons
Swallow J
(2020)
Resonant doping for high mobility transparent conductors: the case of Mo-doped In 2 O 3
in Materials Horizons
Lechner BD
(2022)
The Effects of Cholesterol Oxidation on Erythrocyte Plasma Membranes: A Monolayer Study.
in Membranes
Description | Research being carried out on the MMM Hub covers almost all areas of modern computational materials science. This includes cutting edge research into the development of new catalysts, energy materials, high strength alloys, nanomaterials, biomaterials, and more. As one examples, in the paper by Jagielski et al., we discovered that we can have a new generation of high-resolution screens or TVs, which are much better than the best quantum-dot TVs, and more energy efficient. There are several press releases on this. I attached some of the links. , https://phys.org/news/2018-01-scientists-hd-tv.html, http://www.sciencenewsline.com/news/2018013121570062.html |
Exploitation Route | With this research we will be able to improve the quality and efficiency of very basic electronic devices, e.g. cell phones, TVs, etc. This means, society will pay less for having something better, durable, and lower-power consumption. I believe it is a bit step forward on a new generation of true-colours TVs, e.g. much closer to what you eye really see in the mother nature. |
Sectors | Digital/Communication/Information Technologies (including Software),Electronics,Energy,Environment,Leisure Activities, including Sports, Recreation and Tourism,Manufacturing, including Industrial Biotechology,Retail |
Description | One of the papers, Jagielski et al. Science Adv. (2017), a patent was filled and current conversations with Samsung are underway. Based on the two manuscripts included, Li et al. and Jagielski et al., the former has created a new type of transistors where an asymmetric electric field screening is observed when vdW materials are assembled together. For the latter, we could demonstrate ultrapure green emission by completely downconverting a blue gallium nitride light-emitting diode at room temperature, with a luminous efficacy higher than 90 lumen W-1 at 5000 cd m-2, which has never been reached in any nanomaterial assemblies by far. The target is to use this research in the fabrication of new TV screens and display, which 50% more colours are obtained relative to the best quantum-dot technology close to reach the market in few months. Development of efficient optoelectronic devices: MMM Hub researchers from Queen's Belfast in collaboration with experimentalists from Switzerland and the US have created the brightest green colour ever achieved by any nanomaterial to date. This is a key step in the development of brighter, cheaper, and more energy efficient electronic devices (published in Science Advances, 2017). See link: http://advances.sciencemag.org/content/3/12/eaaq0208 Computational modelling of Li+ and Mg2+ intercalation and mobility in oxide materials: In this project MMM Hub researchers at UCL have applied state-of-the-art computational techniques to battery cathode materials, providing new atomic-level insights into their electronic and structural properties, and understanding towards the rational design of improved materials (1. Journal of Materials Chemistry A, 7, 2019, 3704, 2. Physical Chemistry Chemical Physics, 21, 2019, 7732, 3. Physical Chemistry Chemical Physics, 20, 2018, 15002, 4. Journal of Solid State Electrochemistry, 22, 2018, 3703). |
First Year Of Impact | 2017 |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Retail,Transport |
Impact Types | Societal,Economic |
Description | Introducing heterogeneous HPC solutions to UK's MMM community |
Amount | £757,878 (GBP) |
Funding ID | EP/W032260/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 11/2021 |
End | 03/2022 |
Description | Particles At eXascale on High Performance Computers (PAX-HPC) |
Amount | £3,041,190 (GBP) |
Funding ID | EP/W026775/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 12/2021 |
End | 11/2024 |
Description | The Materials and Molecular Modelling Hub |
Amount | £4,510,207 (GBP) |
Funding ID | EP/T022213/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 01/2020 |
End | 12/2023 |
Title | IN_mW_Aug2020.csv |
Description | Dataset for the manuscript "Predicting Heterogeneous Ice Nucleation With a Data-Driven Approach" (DOI: 10.1038/s41467-020-18605-3) |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://figshare.com/articles/dataset/IN_mW_Aug2020_csv/12855563 |
Description | Southampton - BIOVIA -Dassault Systemes |
Organisation | Dassault Group |
Department | BIOVIA |
Country | United States |
Sector | Private |
PI Contribution | Our developments for methods for electrochemistry simulations using large scale quantum mechanical calculations in the ONETEP program as part of the Faraday Institution Multiscale Modelling project. This is the first time when quantum atomistic simulations at a large-scale (hence the ONETEP program for linear-scaling simulations of complex systems) have been coupled with an electrochemical environment such as electrolyte and potential control in order to charge electrodes. These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault systemes. We are completing a high impact application paper on these developments with simulations which allow us to determine the conditions under which Li deposition happens on the anodes of Li-ion batteries, which is a known degradation pathway, which will allow in the future the development of batteries with extended lifetime. |
Collaborator Contribution | These developments in ONETEP will be integrated by Biovia/Dassault Systemes into the Materials Studio platform, which is used by multi-national companies with major stakes in batteries (e.g. Toyota). Via this route ONETEP is marketed to all major players in industry (e.g. Toyota) via a long term agreement with BIOVIA/Dassault Systemes (leading in commercial software for multiscale modelling of batteries) https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/battery-materials/ |
Impact | Li nucleation on the graphite anode under potential control in Li-ion batteries (in preparation 2022) Electrochemistry from first-principles in the grand canonical ensemble. A. Bhandari, C. Peng, J. Dziedzic, L. Anton, J. R. Owen, D. Kramer, and C.-K. Skylaris. J. Chem. Phys 155 (2021) 024114. Pushing the boundaries of lithium battery research with atomostic modelling on different scales. L.Morgan, M.Mercer, A.Bhandari, C.Peng, M.M.Islam, H.Yang, J.O.Holland, S.W. Coles, R.Sharpe A. Walsh, B.J. Morgan, D.Kramer, S.M. Islam, H. Hoster, J.S. Edge, C.-K. Skylaris. Prog. Energy, 2516-1083, 2021. Mechanism of Li nucleation at graphite anodes and mitigation strategies. C. Peng, A. Bhandari, J. Dziedzic, J. R. Owen, C.-K. Skylaris, and D. Kramer. J. Mater. Chem. A, 2021,9, 16798-16804. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces. A. Bhandari, L. Anton, J. Dziedzic, C. Peng, D. Kramer, and C.-K. Skylaris. J. Chem. Phys. 153 (2020) 124101. The ONETEP linear-scaling density functional theory program. J. C. A. Prentice, J. Aarons, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. J. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escarti´n, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O'Regan, M. J. S. Phipps, L. E. Ratcliff, A´. R. Serrano, E. W. Tait, G. Teobaldi, V. Vitale, N. Yeung, T. J. Zuehlsdorff, J. Dziedzic, P. D. Haynes, N. D. M. Hine, A. A. Mostofi, M. C. Payne, and C.-K. Skylaris. J. Chem. Phys. 152 (2020) 174111 Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory. J. Dziedzic, A. Bhandari, L. Anton, C. Peng, J. C. Womack, M. Famili, D. Kramer, and C.-K. Skylaris. J. Phys. Chem. C. 124 (2020) 7860 |
Start Year | 2018 |
Title | Electrochemistry from first-principles in the grand canonical ensemble |
Description | Our developments for methods for electrochemistry simulations using large scale quantum mechanical calculations in the ONETEP program as part of the Faraday Institution Multiscale Modelling project. This is the first time when quantum atomistic simulations at a large-scale (hence the ONETEP program for linear-scaling simulations of complex systems) have been coupled with an electrochemical environment such as electrolyte and potential control in order to charge electrodes. These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault Systemes |
IP Reference | |
Protection | Trade Mark |
Year Protection Granted | 2021 |
Licensed | Yes |
Impact | These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault Systemes. Academic users can obtain ONETEP and these developments for free, as an open source code. |
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. |
Type Of Technology | Software |
Year Produced | 2018 |
Open Source License? | Yes |
Impact | The development by the Skylaris group in Southampton in collaboration with Dr Lucian Anton of Cray UK Ltd, of a more computationally efficient implementation of the solvent model of ONETEP and the porting of the model also in the CASTEP code. In particular it enabled testing the library in a hardware and software environment typical of the kinds of materials science workloads that the library is designed for. |
URL | http://www.castep.org/ |
Title | Conquest linear scaling DFT code |
Description | Bowler's group at UCL actively develop the linear scaling DFT code, Conquest in collaboration with researchers from UCL, Bordeaux and Japan. |
Type Of Technology | Software |
Year Produced | 2019 |
Open Source License? | Yes |
Impact | The MMM Hub was used to test significant developments (multisite support functions and supercell optimisation) and bug fixes which required larger computational resources due to the size of the simulation cell. |
URL | http://www.order-n.org/ |
Title | ONETEP code |
Description | ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory. |
Type Of Technology | Software |
Year Produced | 2017 |
Impact | Enable new applications to light-energy-harvesting molecules, materials for flexible and cheap organic photovoltaics, and new classes of nanostructured optoelectronic device. |
URL | https://www.onetep.org/Main/HomePage |
Title | The ONETEP linear-scaling density functional theory program |
Description | Our developments for methods for electrochemistry simulations using large scale quantum mechanical calculations in the ONETEP program as part of the Faraday Institution Multiscale Modelling project. This is the first time when quantum atomistic simulations at a large-scale (hence the ONETEP program for linear-scaling simulations of complex systems) have been coupled with an electrochemical environment such as electrolyte and potential control in order to charge electrodes. These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault systemes. ONETEP is available to academic users free of charge, as an open source software. |
Type Of Technology | Software |
Year Produced | 2022 |
Impact | These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). We are completing a high impact application paper on these developments with simulations which allow us to determine the conditions under which Li deposition happens on the anodes of Li-ion batteries, which is a known degradation pathway, which will allow in the future the development of batteries with extended lifetime. |
URL | http://www.onetep.org |
Description | MMM Hub Conference & User Meeting 2019 |
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 | The 2nd International Hub Conference and User Meeting was held in September 2019, attracting over 120 delegates, around half of whom submitted posters highlighting research facilitated by Thomas. Members from all Hub partner organisations as well and UKCP and MCC members attended the event, helping to build a community around Thomas, improving cohesion in the UK's materials modelling community. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.thomasyoungcentre.org/events/materials-molecular-modelling-hub-conference-and-user-meeti... |
Description | MMM Hub Conference 2018 |
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 | In September 2018 the MMM Hub held its inaugural annual conference at UCL.The aims of the conference were: i) to celebrate the world-class science taking place at the centre; ii) to increase cohesion across the UK modelling community; and iii) to encourage discussion around the latest HPC technology, and the future of HPC and materials modelling. The conference attracted an impressive line-up of prominent international and UK based speakers, with over 100 people joining in the discussion about recent successes and the future prospects for HPC and materials modelling. A theme picked up by several speakers was the role that research software engineers have to play in supporting cutting edge computational research, with the diversification of architectures used in scientific computing in particular presenting both an opportunity and a challenge requiring investment in new and refactored software. Conference participants were also able to meet the team who support Thomas at a 'pop-up' helpdesk, where they were encouraged to ask any questions they had about the machine. Enquiries included areas such as data storage, usage, and compiler and software questions. Conference feedback from users was positive: "The HPC Helpdesk was a really good idea as I could discuss software implementation in person and the IT professionals were really helpful". Sponsors of the event included Lenovo, Intel, OCF, UKCP and MCC. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.thomasyoungcentre.org/events/mmm-hub-conference-2018/ |
Description | MMM Hub Launch: Accelerating Materials & Molecular Modelling |
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 | The launch of the new Tier 2 supercomputer Materials and Molecular Modelling Hub (MMM Hub), co-hosted by The Thomas Young Centre (TYC) and The Science and Engineering South Consortium (SES) was held at UCL in London in September 2017. The event was designed to raise awareness amongst the entire UK Materials and Molecular Modelling community of the accessibility and capabilities of this new UK-wide High Performance Computing Hub. |
Year(s) Of Engagement Activity | 2017 |
URL | https://www.thomasyoungcentre.org/events/the-mmm-hub-accelerating-materials-and-molecular-modelling/ |
Description | MMM Hub introductory session for new users |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Postgraduate students |
Results and Impact | Around 30 users of the MMM Hub attended an introductory session on the facility. The event ran out of MMM Hub partner Brunel University London. |
Year(s) Of Engagement Activity | 2020 |
Description | UKCP annual meeting -- invited talk |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Professional Practitioners |
Results and Impact | Invited talk on current developments in the ONETEP code in Southampton, focusing on the development of the new electrolyte model |
Year(s) Of Engagement Activity | 2019 |