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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

  • 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 https://bit.ly/2BjANsV.
  • 2018 CASTEP Training Workshop
    UKCP is co-sponsoring the CASTEP Training Workshop, to be 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 will also include 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.
  • PhD studentship available
    A fully-funded PhD place is available in Birmingham, UK to work with UKCP member Dr Andrew Morris on the Computational Structure Prediction of Energy Materials. More details are available here.
  • N8 HPC Network Event – New Horizons in Atomistic Simulation of Materials
    UKCP, together with CCP5 and N8 HPC, sponsored the N8 HPC Consortium network meeting "New Horizons in Atomistic Simulation of Materials", held at the Bar Convent, York on the 5th January 2018. There were 4 invited talks and 7 contributed talks, and the event drew nearly 60 attendees from across the UK and Europe.
  • 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.
  • 2017 CASTEP Advanced Developer Workshop
    UKCP sponsored the CASTEP Advanced Developer Workshop, held in the University of Oxford from the 15th-18th August 2017. This workshop covered the principles of modern software engineering, the CASTEP design and philosophy, as well as practical aspects of CASTEP developments, and all attendees had the opportunity to work on mini-projects to contribute code to CASTEP.
  • 2017 CASTEP Training Workshop
    UKCP sponsored the CASTEP Training Workshop, held in the University of Oxford from the 14th-18th August 2017. 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.
  • Post-doctoral positions available
    1-2 post-doctoral posts are available in Tsukuba, Japan to work on the CONQUEST program. The post(s) are initially for 1 year, with the possibility of renewal. The work will be carried out in close collaboration with UKCP member Prof. Dave Bowler (see job advert here for details).
  • Atomic scale materials microscopy: theory meets experiment
    UKCP and Psi-k sponsored the "Atomic scale materials microscopy: theory meets experiment" workshop, held from 26th-28th June 2017 at the National Railway Museum in York. The event drew around 40 attendees from across the EU as well as the USA, and featured a range of cutting-edge modelling and experimental techniques.
  • 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.

Archived news

UKCP is funded by EPSRC