CASTEP

Workshop 2019 Programme

Timetable

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

Monday 19th 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
14:00-14:45 Introduction to CASTEP (pdf) Stewart Clark
14:45-17:30 Practicals

Tuesday 20th August

9:00-10:00 Solid-state NMR - theory (pdf) Jonathan Yates
10:00-11:00 Geometry Optimisation (pdf) Jonathan Yates
11:00-11:30 coffee
11:30-12:30 Phonons (pdf) Peter Byrne
12:30-14:00 lunch
14:00-17:30 Practicals
18:00-19:30 Poster Session in St Edmund Hall

Wednesday 21st 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 22nd August

9:00-10:00 Optados - density of states and optical properties (pdf) Andrew Morris
10:00-11:00 Guide to exchange-correlation functionals Albert Bartok-Partay (pdf)
11:00-11:30 coffee
11:30-12:30 A user's guide to pseudopotentials (pdf) Jonathan Yates
12:30-14:00 lunch
14:00-17:30 Practicals

Friday 23rd August

10:00-11:00 CASTEP in parallel (pdf) Phil Hasnip
11:00-11:30 coffee
11:30-12:30 Recent Developments and CASTEP roadmap CDG
12:30-14:00 lunch
14:00-17:30 Practical