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The United Kingdom Car-Parrinello Consortium (UKCP) is a group of researchers across the UK who develop `first principles' quantum mechanical techniques for studying atomistic systems and apply them to a very wide variety of systems.

UKCP is currently funded as a High-End Consortium by the Engineering and Physics Sciences Research Council (EPSRC).

Consortium News

  • UKCP Consortium secures £5M funding from EPSRC
    UKCP have been awarded a new, 4-year grant by EPSRC. As well as supporting Consortium meetings, it provides funding for training and workshops, research software engineering support, summer student internships and computer resources on the UK national computing facility ARCHER.
  • CASTEP Training Workshop
    UKCP sponsored the CASTEP Training Workshop, held in the University of Oxford from the 15th-19th August. This workshop had a particular focus on simulations of spectroscopic properties of materials, especially Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) spectra, and crystal structure prediction with the Ab-initio Random Structure Searching (AIRSS) method.
  • Reproducibility in density functional theory calculations of solids
    An important community-led study into the reproducibility of first principles materials simulations with different programs has been published in Science. The co-authors include many UKCP members, and the UKCP code CASTEP was one of the software packages included in the study.
  • Joint MCC-UKCP-EPCC Workshop on Ab initio Periodic Codes
    UKCP worked with the Materials Chemistry Consortium and the Edinburgh Parallel Computing Centre to hold a joint training workshop on Ab initio Periodic Codes. Nearly 40 participants attended to learn advanced usage of six different ab initio programs, including CASTEP and ONETEP.
  • N8 HPC Network Event – New Approaches to Atomistic/Quantum Simulation of Materials
    UKCP, together with CCP5, sponsored the N8 HPC Consortium network meeting "New Approaches to Atomistic/Quantum Simulation of Materials", held at the Bar Convent, York on the 8th January 2016. There were 6 invited talks and 6 contributed talks, and the event drew nearly 60 attendees from across northern England.
  • 2015 Rayleigh Medal awarded to Prof. Chris Pickard
    The Institute of Physics has awarded UKCP member Prof. Chris Pickard the 2015 Rayleigh Medal and Prize for `his development of new theories and computational tools for the first principles investigation of matter.'

Archived news

UKCP is funded by EPSRC