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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

  • Post-doctoral positions available
    Two post-doctoral posts are available in UKCP groups, to extend the ONETEP program to study excited states of systems in complex environments. One post is located in the Theory and Simulation of Materials group at Imperial College London (see job advert here for details), and the other at the Theory Group of the Department of Physics at the University of Warwick (see job advert here for details). The closing date for applications is the 9th June 2017.
  • Atomic scale materials microscopy: theory meets experiment
    UKCP and Psi-k are sponsoring the workshop "Atomic scale materials microscopy: theory meets experiment", to be held 26th-28th June 2017 in York.
  • 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.

Archived news

UKCP is funded by EPSRC