Daresbury Laboratory

Contents

Scientific Computing Department

The Scientific Computing Department provides large-scale high performance computing (HPC) facilities, computing data services and infrastructure at both Daresbury Laboratory and Rutherford Appleton Laboratory.

The department also includes experts in a number of scientific fields, including:

  • computational chemistry
  • computational engineering
  • materials science
  • band theory
  • computational biology
  • advanced research computing
  • atomic and molecular physics
  • numerical analysis
  • software engineering
  • data services
  • petascale storage
  • scientific information
  • scientific computing technology.

The new department includes around 160 staff, who are based at the Science and Technology Facilities Council’s (STFC) Daresbury Laboratory and STFC Rutherford Appleton Laboratory.

The following groups are part of the Scientific Computing Department:

  • Computational Biology Group
  • Engineering and Environment
  • Theoretical and Computational Physics
  • Computational Chemistry
  • Data Services
  • Research Data Group
  • Research Infrastructure
  • Petascale and Storage
  • Numerical Analysis
  • Software Engineering
  • Application Performance Engineering
  • Visualisation
  • Hartree Centre
  • Chadwick and RAL Library Services
  • High Performance Systems Group (HPSG).

Numerical analysis

Numerical analysis is the study of algorithms that use numerical approximation (as opposed to general symbolic manipulations) for the problems of mathematical analysis (as distinguished from discrete mathematics). Almost every key calculation supporting science and engineering depends implicitly or explicitly on the work of numerical analysts.

The Numerical Analysis Group is a research-led team of mathematicians that provides core expertise in this area to STFC and the wider UK community. Our specialities include sparse linear algebra (the solution of millions of simultaneous equations where most of the coefficients are zero) and optimisation (finding the best answer perhaps subject to constraints).

As computer technology evolves, effective algorithms must be designed, analysed and implemented to take full advantage of new capabilities whilst maintaining mathematical guarantees on their accuracy. By expanding the size of problems that can be solved, not only can scientists and engineers be more productive, but it becomes possible to tackle areas that were previously infeasible.

Our research involves mathematical problems as well as those arising from technological challenges, such as finding parallelism in traditionally serial algorithms. We have been pivotal in the development of new techniques such as multi-frontal factorisation, profile reduction, cubic overestimation and nonlinear programming funnels, and continue to expand the range of problems that can be satisfactorily solved through optimization and other areas that depend on sparse linear algebra.

The group’s ongoing research feeds into two state-of-the-art mathematical software libraries, HSL (formerly the Harwell Subroutine Library) and GALAHAD that are used across a diverse range of areas from plasma modelling through material design, entertainment, finance and robotics.

SuperSTEM

Housed at the Science and Technology Facilities Council’s (STFC) Daresbury Laboratory, SuperSTEM is the Engineering and Physical Sciences Research Council (EPSRC) National Facility for Aberration-Corrected Scanning Transmission Electron Microscopy. It supports a wide variety of multi-disciplinary research by providing access to cutting-edge instrumentation, state-of-the-art data analysis as well as expertise and training in electron microscopy.

Access to SuperSTEM is open to UK academics and their collaborators within the world-wide scientific community. Commercial and proprietary research access is welcome, subject to funding.

SuperSTEM is administered by an academic consortium, led by the University of Leeds and joined by the universities of Glasgow, Liverpool, Manchester and Oxford. The principal location of the facility is a purpose-built low-vibration laboratory on the Sci-Tech Campus, with access when required to complementary instrumentation at the consortium or partner universities for specific applications.

For full details on access and use, see the SuperSTEM website.

Scientific computing and computation

STFC provides expertise and support for scientific computing and computational science to both academia and industry. The council’s efficient services enable predictions from complex theories to be calculated from first principles and be compared directly with experimental data, often requiring the analysis of millions of megabytes of data. In this section you will find details of our current facilities and projects.

Advice on scientific computing and computation strategy is provided to STFC by the Computing Advisory Panel.

Access for STFC researchers to high performance computing:

Software to accelerate research and innovation:

Computational science research and data management services:

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Contact us

Trish Mullins

Email: trish.mullins@stfc.ac.uk

Last updated: 31 March 2022

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