CASTEP Training Workshop 2015

17th - 21st August 2015 Oxford University

C60 response density of the first excited electronic state.

This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. There will be a particular focus on two specific themes: 2-dimensional materials, and the prediction of solid-state NMR parameters. However, the workshop will be of interest to researchers from a wide variety of disciplines.

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, k-points, 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

  • Prof. Stewart Clark (Durham University)
  • Dr Phil Hasnip (University of York)
  • Dr Daniel Jones (University of Oxford)
  • Dr Andrew Morris (University of Cambridge)
  • Prof. Chris Pickard (University of Cambridge)
  • Prof. Keith Refson (Royal Holloway, University of London)
  • Dr Simone Sturniolo (STFC Rutherford Appleton Laboratory)
  • Dr Jonathan Yates (University of Oxford)
  • Dr Georg Schusteritsch (University College London)

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

Application Deadline: 31st May 2015 The workshop deadline has passed, and we cannot accept late applications.

Pre arrival information (updated 9th August 2015)

Provisional Timetable (updated 9th August 2015)

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 applies to all working for or studying in Universities or government institutions both in the UK and Internationally. The fee 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 16th to Thursday 20th August). The fee for participants from Industry is 350.

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