The Centre for Computational Science


The CCS is concerned with many aspects of theoretical and computational science, from chemistry and physics to materials, life and biomedical sciences as well as informatics. We explore these domains through high performance, data intensive, supercomputing and distributed (grid/cloud) computing.

Our different computational techniques span time and length-scales from the macro-, through the meso- and to the nano- and microscales. We are committed to studying new approaches and techniques that bridge these scales.

Latest News

  • The paper "Scalable Quantum Simulation of Molecular Energies" published in Physical Review X, on which Peter Coveney is a co-author, has appeared in an article on Science Alert. You can access the paper here.
  • Distinguished science writer and journalist Dr Roger Highfield has written a blog post about the experience of running a Giant Workflow on Phases 1 and 2 of SuperMUC. The activity turned out to be a big success for the CCS. About 60 free energy calculations were performed. We not only managed to realise all our objectives but even did more than anticipated, thanks to the exceptional performance of the computer. You can read about the activity here.

  • A webpage has been created for the Solvay Symposium on "Bridging the Gaps at the PCB Interface" that took place on 19-21 April 2016. It includes a gallery of pictures that can be viewed here.
  • COST Action CA15120 on Open Multiscale Systems Medicine (OpenMultiMed) started on April 5th 2016, with Peter Coveney as a participant. The overarching aim OpenMultiMed is to gather a critical mass of international researchers and coordinate them as a team that develops and evaluates a transdisciplinary framework for multiscale systems medicine, consisting of novel concepts, methodologies and technologies. For more information, please follow the link.
  • Peter Coveney has featured in a Nature news piece on "How one lab challenged a grant rejection and won €5 million". You can read the article here.
  • Peter Coveney and Edward Dougherty have written an article on The Conversion, titled "Big data has not revolutionised medicine – we need big theory alongside it". You can find the article here, and on UCL's website here.
  • Claudio Franco, Miguel Bernabeu, Peter Coveney, Holger Gerhardt et al. have published a paper titled "Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling" in eLife - a new and rapidly growing journal. You can read the paper online here.
  • Peter Coveney is featuring in a US television show called "Life’s Rocky Start". The 50 minute programme is airing on Wednesday 13th January at 9pm EST across the USA on PBS NOVA. On the NOVA website you can find additional materials, video, and information on getting DVDs. Peter Coveney features in segments filmed in the UCL Chemistry Department. You can find more information here.

  • James Suter, Derek Groen, and Peter Coveney have published a paper titled "Mechanism of exfoliation and prediction of materials properties of clay-polymer nanocomposites from multiscale modeling" in ACS Nano Letters. The paper represents a major breakthrough in the development and application of multiscale modelling and simulation for accelerating materials design and discovery based on the concept of a “virtual laboratory”. They show how commercial companies, manufacturers worldwide, and government laboratories and university researchers can can use advanced modelling methods to enhance their productivity. The paper is available online here.
  • The Solvay Symposium on "Bridging the Gaps at the PCB Interface" will take place on 19-21 April 2016 at the International Solvay Institutes Brussels. The Symposium will be centred about the rising multi-modelling paradigm, with special focus on emergent phenomena flourishing at the PCB interface. You can read more about it here.

  • Derek Groen has received an ARCHER Early Career Impact Award. The award recognises an early career researcher who has achieved exceptional economic and/or societal impact. The awards showcase the researchers, their work and the impact of the science that the UK National HPC facility, ARCHER, has enabled. You can find more information here.
  • Peter Coveney will appear in the NOVA TV programme entitled "Life's Rocky Start”, to be broadcast across the USA on Saturday 12th January 2016. NOVA is the award-winning American Public Television science series
  • Peter Coveney and Roger Highfield's best-seller "The Arrow Of Time: The Quest to Solve Science's Greatest Mystery" is now available in a Kindle compatible edition. You can obtain the book in all its forms here.
  • The Alan Turing Institute will be launched on the 11th November 2015. The institute will position the UK as a world leader in data science research. The vision is to bring together the best people, organisations and technologies in data science to address business and societal challenges using large-scale and diverse digital data in the 'age of algorithms'. Various meetings, workshops, and summits are being arranged in order to help find the direction of research activity for the institute. Peter Coveney is involved in organising an ATI Summit on Big Data in the Physical Sciences on 13th January 2016; you can read more about this here. He is also involved in another meeting now being organised on "Data Intensive and Extreme Scale Numerical Simulation in Physics, Materials Science and Chemistry".

  • Peter Coveney recently gave a keynote talk at ISC Cloud & Big Data 2015 in Frankfurt Germany. The talk, titled "The Virtual Human: In Silico Methods for Personalised Medicine", is outlined here. Peter recorded an interview with Primeur Live Magazine regarding the keynote; the video can be found here, and a transcript of the interview can be found here.

  • Introducing the COMPAT project. The 3-year Horizon 2020 funded COMPAT project launched on October 1st 2015, and the CCS leads the Applications Work Package. The main motivation of COMPAT is the urgent need to push the science forward, and stay world leading in simulation driven science and engineering. The ambition is to establish new standards for multiscale computing at exascale, and provision a robust and reliable software technology stack that empowers multiscale modellers to transform computer simulations into predictive science. The kick-off meeting for COMPAT took place in Amsterdam on October 5th and 6th 2015. You can find out more about it on the website and our twitter account (@compatproject).
  • Peter Coveney has featured in a video, within the Economist's Scientific Mysteries series, entitled "Why does time pass? The moving finger writes". The video is concerned with the nature of time and why travelling through time, unlike travelling through space, is unidirectional.
  • Peter Coveney has appeared in an article on HPC wire titled "The Era of Personalized Medicine: An Interview with Peter Coveney". The article relates to Peter's keynote lecture on “The Virtual Human: In Silico Methods for Personalized Medicine” at the ISC Cloud & Big Data Conference September 28 – 30 in Frankfurt, Germany.
  • An article titled "The Virtual Laboratory" featuring Derek Groen, James Suter and Peter Coveney leads the new PRACE newsletter for September 2015. The article follows CCS research into multiscale simulations of clay-polymer nanocomposites. The newsletter can be found here.
  • James Suter, Derek Groen and Peter Coveney have won first prize in the 2015 Journal of Polymer Science award for best presentation in the Theory and Modeling of Nanoparticles: Interactions with Biomolecules and Polymers Session at the American Chemical Society Fall 2015 meeting in Boston, August 2016. The title of their paper was “Towards the Virtual Laboratory: Modelling Clay-Polymer Nanocomposites Using a Multiscale Approach".
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