Timetable for the Castep 2001 Workshop

Thu 6 

Day 1:
 
 
 
Registration (14-18:00), Welcome reception (19:00)
 

Fri 7 

Day 2:
3 lectures AM, workshop and 2 lectures PM
 AM
 
 
Lecture
Computational materials science: an overview 


Mike Payne, Cambridge University

 
Lecture
The modellers perspective: philosophy and ingredients of atomic-scale modelling 


Philip Lindan, University of Kent at Canterbury

Lecture
The outline of DFT and the LDA 


Mike Gillan, University College London

 
 PM
 
 
 
Lecture
Introduction to New Castep: history, design, features, control


Matt Segall, University of Cambridge

 
Lecture
Introduction to the Materials Studio Interface, plus enough to get new Castep running


Keith Glassford, Accelrys

 
Workshop
Introduction to the Castep code and interface
 
 

Sat 8 

Day 3:
3 lectures AM, workshop and 2 lectures PM
 AM
 
 
 
Lecture
Supercells, plane waves, bands, k-points and symmetry


Matt Segall, Univeristy of Cambridge

Lecture
Pseudopotentials I: local and non-local NC, generation and testing


Chris Pickard, Cambridge University

 
Lecture
Finding the ground state: simple approaches


Phil Hasnip, Cambridge University

 
 
 
 PM
 
 
 
Lecture
Is it running properly? What does the output mean?


Philip Lindan, University of Kent at Canterbury

 
Lecture
Testing, testing: basic procedure to validate calculations


Keith Refson, CLRC Rutherford Laboratory

 
Workshop
More involved setting up, determining cut-offs, evaluating a pseudopotential, simple material properties
 
 
 
 
 
 

Sun 9 

Day 4:
3 lectures AM, workshop and 2 lectures PM
 AM
 
 
 
Lecture
Pseudopotentials II: ultrasoft, PAW, self-consistent


Chris Pickard, Cambridge University

 
Lecture
Band structure calculations


Stewart Clark, Durham University

 
Lecture
Gradient corrections, other functionals


Stewart Clark, Durham University

 PM
 
 
 
Lecture
Forces and stresses


Matt Probert, University of York

Lecture
Structural calculations and pressure: the total energy approach


Matt Probert, University of York

 
Workshop
Structural calculations
 
 

Mon 10 

Day 5:
3 lectures AM, outing PM
 AM
 
 
 
Lecture
Metals and EDFT


Phil Hasnip, Cambridge University

 
Lecture
Electronic properties: magnetism and optical properties


Chris Pickard, University of Cambridge

 
Lecture
A first look at MD


Matt Probert, University of York

 PM
 
Organised event to somewhere rainy in the North-East (it is December, after all!)
 
 
 
 
 

Tue 11 

Day 6:
3 lectures AM and workshop PM
 AM
 
 
 
Lecture
Overview of MD applications


Keith Refson, CLRC Daresbury

 
Lecture
Catalysis and interfaces


Mike Finnis, Queens University Belfast

 
Lecture
Surfaces and molecules


David Bird, Bath University

 PM
Workshop Metals, surfaces and MD
 
 

Wed 12 

Day 7:
3 lectures AM and workshop PM
 AM
 
 
 
Lecture
Linear Response: Theory


Philip Lindan, University of Kent at Canterbury

 
Lecture
LRT: Calculating Phonon dispersion relations


Stewart Clark, Durham University

 
Lecture
LRT: Getting the Physics out of 2nd derivatives (transition states, etc)


Matt Segall, University of Cambridge

 
 
 
 PM
 
 
 
Workshop
Parallel sessions for all applications
 
 

Thu 13 

Day 8:
3 lectures AM and CLOSE
 AM
 
 
 
Lecture
DFT Plane-wave PP versus other approaches


Mike Payne, Cambridge University

 
Lecture
Obtaining the code; playing your and part in development


Mike Payne, Cambridge University

 
Lecture
Upcoming developments and the future for DFT


Mike Payne, Cambridge University