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.
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