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CASTEP: Workshop 2012 Programme

Timetable

Monday 17th September

9:00-10:00 The power of first-principles Materials simulation Chris Pickard
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
14:30-17:00 Practical
17:00-19:00 Poster Session

Tuesday 18th September

9:00-10:00 Structural calculations and convergence Keith Refson
10:00-11:00 Iterative solvers - finding the ground state Phil Hasnip
11:00-11:30 coffee
11:30-12:30 Geometry Optimisation Matt Probert
12:30-14:00 lunch
14:00-17:30 Practical - Geometry Optimisation

Wednesday 19th September

9:00-10:00 Phonons and vibrational spectroscopy Keith Refson
10:00-11:00 Electron energy-loss spectroscopy and XANES Jonathan Yates
11:00-11:30 coffee
11:30-12:30 CASTEP in parallel Stewart Clark
12:30-14:00 lunch
14:00-17:30 Practical - Phonons & EELS

Thursday 20th September

9:00-10:00 Pseudopotentials Keith Refson
10:00-11:00 Solid-state NMR Jonathan Yates
11:00-11:30 coffee
11:30-12:30 Classical and quantum molecular dynamics Matt Probert
12:30-14:00 lunch
14:00-17:30 Practical - NMR & MD

Friday 21st September

9:00-10:00 Post-DFT methods, exact exchange, hybrids and LDA+U Paul Tulip
10:00-11:00 Applications of CASTEP Johann Carlsson
11:00-11:30 coffee
11:30-12:30 Tools and interfaces to other software Daniel Jones / Paul Tulip
12:30-14:00 lunch
14:00-17:30 Practical - Post-DFT
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