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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

  • 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