CCP5 The Computer Simulation of Condensed Phases

Project: Research council

Project Details

Description

CCP5 provides support for all UK scientists engaged in developing and exploiting computer simulation methods for condensed matter systems. It supplies the main forum for atomistic simulation studies in the UK, is committed to developing new codes and techniques and fosters the application of simulation methods to an increasingly diverse range of scientific areas in both academia and industry. A distinctive feature of CCP5 is its successful strategy of developing and disseminating new codes and methods across all classes of materials, which means that many scientific areas have benefitted from CCP5 involvement. These include, but are not limited to, solid state materials, polymers, micelles, liquids, liquid mixtures, liquid crystals, surfaces and interfaces, homogeneous and heterogeneous catalysts, minerals and biosystems. Furthermore, by focussing on many different techniques the community can transfer knowledge and expertise across a wide range of disciplines. The primary tools that are used and supported are classical molecular dynamics, Monte Carlo and energy minimisation methods covering atomistic through to multi-molecular systems. UK modelling is at the fore-front of international research, but continued support for new code and technique development in this area is essential, if the UK is to address the major international challenges of pushing atomistic modelling to much longer time- and length-scales, linking first principles (quantum) and innovative coarse-grained and mesoscale methods to provide accurate multi-scale methods.
StatusFinished
Effective start/end date1/10/1130/09/15

Funding

  • Engineering and Physical Sciences Research Council

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  • Research Output

    DL_MONTE: A general purpose program for parallel Monte Carlo simulation

    Purton, J. A., Crabtree, J. C. & Parker, S. C., 1 Dec 2013, In : Molecular Simulation. 39, 14-15, p. 1240-1252 13 p.

    Research output: Contribution to journalArticle

  • 28 Citations (Scopus)

    Limits to doping of wide band gap semiconductors

    Walsh, A., Buckeridge, J., Catlow, C. R. A., Jackson, A. J., Keal, T. W., Miskufova, M., Sherwood, P., Shevlin, S. A., Watkins, M. B., Woodley, S. M. & Sokol, A. A., 13 Aug 2013, In : Chemistry of Materials. 25, 15, p. 2924-2926 3 p.

    Research output: Contribution to journalArticle

    Open Access
    File
  • 38 Citations (Scopus)
    110 Downloads (Pure)

    Modeling the interaction of nanoparticles with mineral surfaces: adsorbed C60 on pyrophyllite

    Zhu, R., Molinari, M., Shapley, T. V. & Parker, S. C., 1 Aug 2013, In : The Journal of Physical Chemistry A. 117, 30, p. 6602-6611 10 p.

    Research output: Contribution to journalArticle

  • 9 Citations (Scopus)