Computational Modelling Group

Workshop  19th August 2013 9 a.m.  Oxford University

CASTEP Workshop August 2013 - Oxford

Web page
http://www.castep.org/CASTEP/Workshop2013
Categories
CASTEP, Density functional Theory
Submitter
Luke Goater

The CASTEP Developers Group are pleased to announce that a hands-on workshop with be held in Oxford from 19th-23th August 2013. There will be a particular focus on Nuclear Magnetic Resonance (NMR) and vibrational (IR, Raman, INS) spectroscopies as well as Ab-initio Random Structure Searching (AIRSS). Support for the workshop is provided by the Collaborative Computational Project for NMR Crystallography http://www.ccpnc.ac.uk

http://www.castep.org/CASTEP/Workshop2013

Further Details

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 AIRRS http://www.cmmp.ucl.ac.uk/~ajm/airss/airss.html

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 using MagresView http://www.ccpnc.ac.uk, and links to spin-simulation codes)
  • Ab-initio Random Structure Searching (AIRSS) http://www.cmmp.ucl.ac.uk/~ajm/airss/airss.html

The course will be taught by

  • Dr 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)
  • 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)

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).

Application deadline: 21st June 2013

For further details, including provisional programme and application form, please visit http://www.castep.org/CASTEP/Workshop2013

Enquiries to [Jonathan Yates] (mailto:jonathan.yates@materials.ox.ac.uk)