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Daresbury

Welcome to the Hartree Centre

Last modified: 30/1/2015 17:00

The Hartree Centre is a research collaboratory in association with IBM, and is the computational sciences institute for the UK.

It brings together academic, government and industry communities to focus on multi-disciplinary, multi‐scale, efficient and effective simulation. The goal is to provide a step change in modelling capabilities for strategic themes, including energy, life sciences, the environment, and materials.

Its aims are to :

Up to date information will be provided on the Web site at external link: http://www.stfc.ac.uk/hartree

and a printable leaflet can be found at external link: http://www.stfc.ac.uk/publications/PDF/Hartree2.pdf

Who are We?

The Hartree Centre is located at Daresbury Laboratory on the Sci-Tech Daresbury campus. It is embedded in the Scientific Computing Department. You can contact us as follows:

By mail or by visiting:

The Hartree Centre,
Daresbury Laboratory,
Sci-Tech Daresbury,
Warrington WA4 4AD, UK

By e-mail: hartree@stfc.ac.uk

By telephone: 01925 603444

Background

Computational Science and Engineering (CSE) is now indispensable to the solution of complex problems in every sector, from traditional science and engineering domains to such key areas as national security, public health, and economic innovation. Many areas of research in the future will only be accessible through advanced computational technology.

The "strategic case" points to the need for the UK to establish a new kind of world-leading CSE and High Performance Computing (HPC) centre that will bring together a critical mass of academic, industrial and public sector researchers to address problems of economic and societal importance, examples of which are spelt out in the science case. STFC must build on its world class skills, expertise and facilities to support a step change in its knowledge exchange and economic impact activities.

The "economic case" concluded that the best way of meeting the business need was to develop the Hartree Centre at Sci-Tech Daresbury, to provide a national focus for CSE and HPC activities in the UK.

Location at the Sci-Tech Daresbury maximises the opportunities for collaboration and impact of the Centre on the broad open innovation community that exists there. The Centre will build on the capabilities of STFC's Scientific Computing Department (SCD), and will maximise synergies and added value activities with the other proposed STFC Centres as they develop.

Computational science plays a key role within virtually all areas of science, engineering and technology. The focus within the computational sciences is turning towards developing methods that can solve problems with significant economic and societal impact. There is a growing requirement to develop new models of systems which require the integration of predictive simulations at many different length and timescales. The Government has identified a number of "grand challenges" which have been realised as cross research council programmes external link: http://www.stfc.ac.uk//files/1413/1413_res_1.pdf

The ones in which sophisticated physical simulation and modelling will play a major role include:

  • Energy;
  • Living with environmental change;
  • Global uncertainties; security for all in a changing world;
  • Ageing: lifelong health and well-being;
  • Digital Economy;
  • Nano-science through engineering to application.

Complexity, realism and an understanding of trends, sensitivities and variability all require access to large scale systems — computing resources which are currently at the peta-scale (10**15 operations per second) and will in the future reach exa-scale (10**18 operations per second).

There is a pressing need for the development of the next generation of theory, algorithms and computational codes that will scale to hundreds of thousands and even to millions of processors to ensure that the UK continues to benefit from the advances that modern computer systems will enable. The 2005 International Review of Research Using HPC in the UK (panel chaired by Horst Simon) recognised that the UK has world class strengths within CSE but also recognised that those strengths are fragmented across the country. One of the key recommendations of that review was the creation of a "national focus" and critical mass of expertise. This is being addressed by the establishment of a centre of excellence in CSE, the Hartree Centre

A number of international collaborations are listed on the Web site here external link: http://www.stfc.ac.uk/Hartree/Getting+Involved/16720.aspx .

Hartree Centre Services

The Hartree Centre as a whole is to be considered a set of services to meet project requirements as described above. The sort of service offerings we provide are as follows:

The major thrust of the Hartree Centre activities in support of its Science and Engineering and Knowledge Exchange goals will be in the collaborative development of new and innovative multi-scale and multi-disciplinary applications bringing together projects teams for extended periods of time and providing dedicated access to large scale integrated HPC provision to carry out leading edge development and demonstration calculations delivering world class science outputs.

Grand challenge projects: The UK Research Councils (RCUK) have set out a series of priority science and technology areas in response to Grand Challenges defined by Government. The Hartree Centre will focus on developing the next generation computational capabilities to address these challenges through a range of highly collaborative and innovative projects, bringing together the skills of leading UK and international research groups. To benefit from the Hartree Centre services you will need to be part of an approved Project.

Knowledge exchange: The Hartree Centre has a full time Knowledge Exchange (KE) team that is dedicated to identifying potential research partners from across industry and commerce.

Computational Challenges: A coordinated programme of algorithm and software development, driven by the needs of the grand challenges, with input from both commercial and non-commercial application software developers, software tool developers, computer science and numerical algorithms experts and computational scientists.

Large scale computational resources: The Hartree Centre is equipped with computational resources to provide a research and development capability in support of its portfolio of grand challenge projects. This resource will provide dedicated access to large scale integrated HPC systems to carry out leading-edge development and demonstration calculations delivering world class science outputs.

Collaborative Working Environment: The Hartree Centre will provide a collaborative working environment for of order 200 staff and visitors with development, demonstration, data and visualization compute resources and appropriate training and conference room facilities.

Training facilities: As well as being a national leader in applied computational science, the Hartree Centre will support a programme that trains UK scientists in the methodology and exploitation of computational science.

Working with Universities

The Hartree Centre Project Team has presented to around twenty of the leading Universities, and other academic research centres. There is strong interest in general and in participation in specific Grand Challenge projects.

There is also considerable interest in participation in university strategic themes such as:

Strategic partnerships are being explored with key universities to define these areas of activity in more detail. Contact us if you would like to become involved.

Working with Industry and PSREs

There is extensive interest from Industry and Public Sector Research Establishments to collaborate with the Hartree Centre.

Their interest is in securing access to the Grand Challenge projects, to develop next generation modelling simulations that can predict the properties of complex processes and products. Advanced simulation accelerates the R&D process, is cheaper and safer than experimentation, and allows properties to be optimised in real-time.

We are working with IBM our main technology supplier (and discussing agreements with others) to engage with Industry to provide solutions to their computational problems. The Hartree Centre is looking to establish a range of collaborative research & development activities at Sci-Tech Daresbury in order to provide technology support for the Grand Challenge projects. We believe that such partnerships are essential to address the technical challenges of the future and for co-development of the application-hardware interfaces.

Daresbury Innovation Centre

The Sci-Tech Daresbury is a world class location for hi-tech business and leading edge science. It provides a unique environment for innovation and business growth, with knowledge-sharing, collaboration, and networking.

STFC has a very active Marketing & Business Development group which engages new businesses by raising awareness of the downstream opportunities. This is done through an applications centre which provides opportunities for SMEs and larger companies to test high performance computing and simulation capabilities, across the whole value chain.

The North-West Virtual Engineering Centre external link: http://www.virtualengineeringcentre.com (£6M investment) and the Knowledge Centre for Materials Chemistry external link: https://www.stfc.ac.uk/2398.aspx (£30M) supported by STFC Computational Science & Engineering Department are early exemplars of the way forward.

If you would like to discuss your problem please contact us.

Project Proposal

The broad steps to set up and manage a Hartree Centre Project are as follows:

  1. Talk to us! Contact us by e-Mail: hartree@stfc.ac.uk or phone: 01925 603444
  2. Organisational Application – to ensure we can authenticate people
  3. Project Proposal and identification of PI within host organisation
  4. Approval Process
    • discussion of resource requirements (including staff and training) and alternatives
    • Production or development project?
  5. Project set-up
  6. Individual application and authorisation
    • User and resource allocation using on-line system
  7. Reporting and outputs
  8. Project close-down and feedback

Further details of project administration and the resources available are provided separately - see Projects.

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