Workshop 2014 Programme


Morning lectures are in the Hume-Rothery Lecture Theatre at the Department of Materials. Afternoon practical sessions are in the Thames Suite at the Oxford IT services (13 Banbury Rd).

Monday 18th 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 Stewart Clark
14:30-17:30 Practicals

Tuesday 19th August

9:00-10:00 Geometry and Phase Stability Dominik Jochym
10:00-11:00 Solid-state NMR - theory 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 / Tim Green
14:00-17:30 Practicals
18:00-19:30 Poster Session

Wednesday 20th August

9:00-10:00 Vibrational Spectroscopy Keith Refson
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 21st August

9:00-10:00 NMR - practical aspects, disorder and dynamics Jonathan Yates
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
14:00-17:30 Practicals

Friday 22nd August

9:30-10:20 A user's guide to pseudopotentials Daniel Jones
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 Daniel Jones / Dominik Jochym
12:30-14:00 lunch
14:00-17:30 Practical