Workshop 2018 Programme


Morning lectures and afternoon practical sessions are in the Thames Suite at the Oxford IT services (13 Banbury Rd).

Monday 20th August

8:45-9:10 Registration
9:15-10:00 The power of first-principles Materials simulation (pdf) Stewart Clark
10:00-11:00 Introduction to electronic structure, plane-waves and pseudopotentials (pdf) Phil Hasnip
11:00-11:30 coffee
11:30-12:30 The reciprocal space description of electron and phonon states: DOS and dispersion (pdf) Phil Hasnip
12:30-14:00 lunch
14:00-14:30 Introduction to CASTEP Stewart Clark
14:30-17:30 Practicals

Tuesday 21st August

9:00-10:00 Solid-state NMR - theory (parallel session) (pdf) Δ Jonathan Yates
9:00-10:00 Electron Microscopy - theory (parallel session) (pdf) Phil Hasnip
10:00-11:00 Geometry Optimisation (pdf) Jonathan Yates
11:00-11:30 coffee
11:30-12:30 Phonons (pdf)
12:30-14:00 lunch
14:00-15:00 MagresView - introductory tutorial to viewing and processing NMR parameters (parallel session) Simone Sturniolo
14:00-15:00 Simulating TEM images with CASTEP (parallel session) Tim Naginey
14:00-17:30 Practicals
18:00-19:30 Poster Session in St Edmund Hall

Wednesday 22nd August

9:00-10:00 Vibrational Spectroscopy(pdf) Keith Refson
10:00-11:00 Introduction to Ab Initio Random Structure Searching (pdf) Chris Pickard
11:00-11:30 coffee
11:30-12:30 AIRSS - a practical guide Chris Pickard
12:30-14:00 lunch
14:00-17:30 Practicals

Thursday 23rd August

9:00-10:00 Optados - density of states and optical properties (pdf) Andrew Morris
10:00-11:00 Electron Energy Loss Spectroscopy (pdf) Rebecca Nicholls
11:00-11:30 coffee
11:30-12:10 Guide to exchange-correlation functionals (pdf) Dominik Jochym
12:10-12:50 Convergence - obtaining result you can trust (pdf) Keith Refson
12:50-14:00 lunch
14:00-15:00 CASTEP and Python Simone Sturniolo
14:00-17:30 Practicals

Friday 24th August

9:30-10:20 A user's guide to pseudopotentials (pdf) Jonathan Yates
10:20-11:10 CASTEP in parallel (pdf) Phil Hasnip
11:10-11:40 coffee
11:40-12:40 Recent Developments and CASTEP roadmap Various
12:30-14:00 lunch
14:00-17:30 Practical