Tier 2 Hub in Materials and Molecular Modelling

Lead Research Organisation: University College London
Department Name: Physics and Astronomy


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 peed 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.


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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 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
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 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