CASTEP

CASTEP Training Workshop 2013

19th - 23rd August 2013 Oxford University


C60 response density of the first excited electronic state.

This hands-on workshop is targeted towards experimentalists in Nuclear Magnetic Resonance (NMR) and vibrational (IR, Raman, INS) spectroscopies who wish to use density functional methods in their research. It will also be of interest to computational researchers who want to incorporate results from these experimental techniques into their research and/or learn to use the technique of Ab-initio Random Structure Searching.

The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop will consist of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster. Topics to be covered include:

  • DFT in the solid state, kpoints, Brillouin zones
  • Simulations using plane-wave DFT
  • Ground-state Structures and Phase stability
  • Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
  • Solid-state NMR properties (theory, applications to real materials (disorder dynamics) visualisation of NMR tensors, and links to spin-simulation codes)
  • Ab-initio Random Structure Searching (AIRSS)

Course Tutors

The course will be taught by

  • Professor Sharon Ashbrook (University of St Andrews)
  • Professor Stewart Clark (Durham University)
  • Dr Phil Hasnip (University of York)
  • Dr Dominik Jochym (STFC Rutherford Appleton Laboratory)
  • Dr Daniel Jones (University of Oxford)
  • Dr Andrew Morris (University of Cambridge)
  • Professor Chris Pickard (University College London)
  • Dr Keith Refson (STFC Rutherford Appleton Laboratory)
  • Dr Simone Sturniolo (STFC Rutherford Appleton Laboratory)
  • Dr Jonathan Yates (University of Oxford)

Further Details

The workshop is suitable for postgraduate students and researchers who wish to learn the methods of plane-wave pseudopotential simulation and CASTEP. We will assume a reasonable knowledge of quantum mechanics applied to the electronic structure of atoms and molecules and a basic knowledge of solid-state physics.

The workshop is open to all users and potential users of CASTEP.

Application and Practical Details

Location: The workshop will be based at the Department of Materials, Oxford University. Accommodation and evening meals will be at St Edmund Hall. St Edmund Hall is a small, picturesque college situated in the centre of the city. Oxford has good transport links to the rest of the UK, as well as regular coach services to major UK airports.

Participation Fee: 100 Due to the generous funding from our sponsors we able to charge a fixed academic participation fee of 100. This includes course materials, refreshments, and conference dinner. For those living outside Oxford 5 nights bed and breakfast at St Edmund Hall is included in this fee (nights of Sunday 18th to Thursday 22nd August).

Arrival in Oxford Pre-arrival information (updated 12th August)

enquiries to Jonathan Yates jonathan.yates@materials.ox.ac.uk

Programme

Provisional Programme 2013