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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

  • Lectureship/Assistant Professorship in Computational Materials Modelling (Warwick)
    The Department of Physics and the School of Engineering at the University of Warwick are seeking to recruit a new Assistant Professor in support of the new EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (HetSys) at Warwick. They are particularly interested in candidates with expertise in materials modelling, especially molecular dynamics and electronic structure calculations. Full details may be found here.
  • ONETEP Annual Karl Wilkinson prize competition
    The ONETEP Developers Group invites applications for the annual Karl Wilkinson prize. The prize is awarded for either a method development or application with the ONETEP linear-scaling first principles quantum mechanics program that, in the opinion of the ODG, is expected to contribute most strongly to the advancement of electronic structure theory and its applications. The winner will receive a £250 award and a certificate signed by the members of the ODG. The prize winner will be invited to give a lecture at the next ONETEP Masterclass. Full details, including eligibility requirements, may be found here.
  • PhD studentship available
    Applications are invited for a four-year EPSRC industrial CASE PhD studentship to work in the Skylaris group (University of Southampton) on large-scale first principles quantum simulations of battery materials for electric vehicles. The project will be co-supervised by Professor Chris-Kriton Skylaris and Dr Denis Kramer (Southampton) and Dr Felix Hanke (Dassault Systèmes, Cambridge) and will be based in Southampton with substantial placements at the industrial partner in Cambridge. Full details are available here.
  • ONETEP Masterclass 2019
    The Onetep Developers Group will be holding a ONETEP Masterclass at the Arden Conference Centre, at the University of Warwick, Coventry, United Kingdom, from 27th to 30th August 2019. The Masterclass is open to new users and experienced users alike. Please click here for more information.
  • CASTEP User Workshop in Birmingham, UK
    UKCP are sponsoring the first CASTEP User Workshop, to be held from 18-19th March 2019 at the University of Birmingham, UK. This is a community-building initiative, focusing on bringing together CASTEP users and developers to present and discuss research in a relaxed, informal atmosphere. The presentations will include recent and upcoming CASTEP functionality, and there will be many opportunities for discussion. For details, including how to register, please go to
  • 2018 CASTEP Training Workshop
    UKCP co-sponsored the CASTEP Training Workshop, held in the University of Oxford from the 20th-24th August 2018. This workshop had a particular focus on simulations of electron microscopy and the spectroscopic properties of materials, especially Nuclear Magnetic Resonance (NMR) and vibrational (IR, Raman, INS) spectra, and also included crystal structure prediction with the Ab-initio Random Structure Searching (AIRSS) method.
  • Post-doctoral position available
    A post-doctoral post is available in Southampton, UK to develop multiscale modelling of battery materials with the ONETEP program. The post is initially for 18 months, with the possibility of renewal (up to 3 years). The project is led by UKCP member Prof. Chris-Kriton Skylaris (see job advert here for details).
  • New UKCP RSE announced
    It is our pleasure to announce that Dr Peter Byrne will be taking up the UKCP Research Software Engineering post from summer 2018. Peter has extensive experience in RSE, and has worked on a range of RSE projects including the implementation of the DFPT Raman spectroscopy code in CASTEP.
  • UKCP RSE Phil Hasnip awarded prestigious RSE Fellowship
    UKCP Research Software Engineer Phil Hasnip has been awarded a 5 year EPSRC RSE Fellowship, to start in April 2018. A significant portion of the Fellowship is focused on developing the UKCP core code CASTEP, with a particular emphasis on improving its software sustainability, performance and functionality. The UKCP consortium is a project partner on the Fellowship.

Archived news

UKCP is funded by EPSRC