Archive

News

  • 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.
  • 2016 CASTEP Training Workshop
    UKCP sponsored the CASTEP Training Workshop, held in the University of Oxford from the 15th-19th August 2016. 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.
  • 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.
  • 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.
  • 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.'
  • 2015 CASTEP Advanced Developer Workshop
    UKCP co-sponsored the first CASTEP Advanced Developer Workshop, held in the University of Oxford from the 18th-21st August. Topics included:software design principles; code structure; and parallelism and efficiency, and there were also practical sessions with the opportunity to work alongside CASTEP developers.
  • 2015 CASTEP Training Workshop
    UKCP co-sponsored the 2015 CASTEP Training Workshop, held in the University of Oxford from the 17th-21st August. This workshop had a particular focus on 2-dimensional materials, Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) spectroscopies as well as Ab-initio Random Structure Searching (AIRSS).
  • 2014 Swan Medal awarded to Prof. Mike Payne
    The Institute of Physics has awarded UKCP member Prof. Mike Payne the 2014 Swan Medal for `the development of computational techniques that have revolutionised materials design and facilitated the industrial application of quantum mechanical simulations.'
  • 2014 CASTEP Training Workshop
    UKCP co-sponsored the 2014 CASTEP Training Workshop, held in the University of Oxford from the 18th-22nd 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.