CASTEP Workshop 2019


The CASTEP Developers Group are pleased to announce that a hands-on training workshop will be held in Oxford from 19th - 23rd August 2019. There will be a particular focus on the prediction of solid-state NMR parameters; however, the workshop will be of interest to researchers from a wide variety of disciplines.

Further Details

This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. This year's workshop has a particular emphasis on the prediction of solid-state NMR parameters, but 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)

The course will be taught by

  • Dr Albert Bartok-Partay (STFC Rutherford Appleton Laboratory)
  • Prof. Stewart Clark (Durham University)
  • Dr Phil Hasnip (University of York)
  • Dr Dominik Jochym (STFC Rutherford Appleton Laboratory)
  • Dr Andrew Morris (University of Birmingham)
  • Dr Rebecca Nicholls (University of Oxford)
  • Prof. Chris Pickard (University of Cambridge)
  • Prof. Keith Refson (Royal Holloway, University of London)
  • Dr Simone Sturniolo (STFC Rutherford Appleton Laboratory)
  • Prof. Jonathan Yates (University of Oxford)

Participation Fee: £100. Due to the generous funding from our sponsors CCP-NC and UKCP we are able to charge a fixed academic participation fee of £100. This applies to everyone working for, or studying in, Universities or government institutions both in the UK and Internationally. The fee includes course materials, refreshments, and a 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). The fee for participants from Industry is £350.

Application Deadline: 12th July 2019.

Enquiries to the organisers.

For further details, including provisional programme and application form, please visit the event webpage

Date: July 18th at 10:10am

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