CASTEP

Workshop 2017 Programme

Timetable

Morning lectures are in the Hume-Rothery Lecture Theatre at the Department of Materials except for Wednesday morning, when they are in the Department of Engineering Sciences. Afternoon practical sessions are in the Thames Suite at the Oxford IT services (13 Banbury Rd).

Monday 14th August

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

Tuesday 15th August

9:00-10:00 Solid-state NMR - theory Jonathan Yates
10:00-11:00 Solid-state NMR - practice / Geometry Optimisation Jonathan Yates
11:00-11:30 coffee
11:30-12:30 Phonons Keith Refson
12:30-14:00 lunch
14:00-15:00 MagresView - optional introductory tutorial to viewing and processing NMR parameters Simone Sturniolo
14:00-17:30 Practicals
18:00-19:30 Poster Session in St Edmund Hall

Wednesday 16th August

9:00-10:00 Electron Energy Loss Spectroscopy Rebecca Nicholls
10:00-11:00 Introduction to Ab Initio Random Structure Searching 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 17th August

9:00-10:00 Vibrational Spectroscopy Keith Refson
10:00-11:00 AIRSS - defects and other applications Andrew Morris
11:00-11:30 coffee
11:30-12:10 Guide to exchange-correlation functionals Dominik Jochym
12:10-12:50 Convergence - obtaining result you can trust Keith Refson
12:50-14:00 lunch
14:00-15:00 CASTEP and Python Simone Sturniolo
14:00-17:30 Practicals

Friday 18th August

9:30-10:20 A user's guide to pseudopotentials Jonathan Yates
10:20-11:10 CASTEP in parallel Phil Hasnip
11:10-11:40 coffee
11:40-12:40 Recent Developments (tddft, spin-orbit, non-collinear magnetism) Various
12:30-14:00 lunch
14:00-17:30 Practical