CASTEP

CASTEP Workshops

CASTEP Workshop - 11th - 15th September 2006, Imperial College London

The CDG and the EPSRC National Service for Computational Chemistry Software held a five-day training workshop on the ab initio simulation package CASTEP. The workshop was held in the Chemistry Department at Imperial College London from the 11th to 15th September 2006. The lecturers were the CDG plus Dr Barbara Montanari (CCLRC Rutherford Appleton Laboratory) and Professor Nic Harrison (Imperial College)

The programme of the workshop was:

Monday 11^thSeptember	Tuesday 12^thSeptember	Wednesday 13^thSeptember	Thursday 14^thSeptember	Friday 15^thSeptember
9:30 Welcome and announcements 9:35 Nic Harrison – Introduction to Materials Modelling 10:35 Coffee Break 11:00 Barbara Montanari – Density Functional Theory and the LDA 12:00 Barbara Montanari –Electronic Structure in the Solid State	9:30 Matt Segall – The Ingredients of a Plane-Wave simulation 10:30 Coffee Break 11:00 Phil Hasnip – Finding the Electronic Ground State 12:00 Stewart Clark – Band-Structure Calculations; Electronic and Optical Properties	9:30 Keith Refson– Convergence, Convergence, Convergence – How to Get Meaningful Answers 10:30 Coffee Break 11:00 Matt Probert – Geometry Optimization 12:00 Keith Refson – Structural Calculations, Phase Stability, Surfaces and Interfaces	9:30 Chris Pickard – Pseudopotentials 10:30 Coffee Break 11:00 Matt Probert – Molecular Dynamics 12:00 Chris Pickard – NMR Chemical Shifts and Related Properties	9:30 Phil Hasnip– Wannier Functions, Berry Phase and Finite Electric Fields 10:30 Coffee Break 11:00 Stewart Clark – Exchange Correlation Functionals: Successes, Failures and Prospects 12:00 Keith Refson – Phonons and Dielectric Response Calculations
Lunch
14:00 Stewart Clark – Introduction to the CASTEP Code parameters keywords cell keywords 15:00 Practical Exercises 15:45 Tea Break 16:15 Poster Session	14:00 Demo of Accelrys Materials Studio 15:00 Practical Exercises 15:45 Tea Break 16:15 Practical Exercises	14:00 Practical Exercises 15:45 Tea Break 16:15 Practical Exercises	14:00 Practical Exercises 15:45 Tea Break 16:15 Practical Exercises	14:00 Practical Exercises 15:45 Tea Break 16:15 Practical Exercises

If you have any comments about these pages, you can email Matt Probert as mijp1 at york.ac.uk