

Thu 6 
Day 1:




Registration (1418:00), Welcome reception (19:00)




Fri 7 
Day 2:

3 lectures AM, workshop and 2 lectures PM

AM




Lecture

Computational materials
science: an overview


Lecture

The modellers perspective:
philosophy and ingredients of atomicscale modelling


Lecture

The outline of DFT and
the LDA




PM




Lecture

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


Lecture

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


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, kpoints and symmetry


Lecture

Pseudopotentials I:
local and nonlocal NC, generation and testing


Lecture

Finding the ground state:
simple approaches




PM




Lecture

Is it running properly?
What does the output mean?


Lecture

Testing, testing: basic
procedure to validate calculations


Workshop

More involved setting
up, determining cutoffs, evaluating a pseudopotential, simple material
properties







Sun 9 
Day 4:

3 lectures AM, workshop and 2 lectures PM

AM




Lecture

Pseudopotentials II:
ultrasoft, PAW, selfconsistent


Lecture

Band structure calculations


Lecture

Gradient corrections,
other functionals

PM




Lecture

Forces and stresses


Lecture

Structural calculations
and pressure: the total energy approach


Workshop

Structural calculations




Mon 10 
Day 5:

3 lectures AM, outing PM

AM




Lecture

Metals and EDFT


Lecture

Electronic properties:
magnetism and optical properties


Lecture

A first look at MD

PM


Organised event to somewhere rainy in the NorthEast
(it is December, after all!)







Tue 11 
Day 6:

3 lectures AM and workshop PM

AM




Lecture

Overview of MD applications


Lecture

Catalysis and interfaces


Lecture

Surfaces and molecules

PM  
Workshop  Metals, surfaces and MD  



Wed 12 
Day 7:

3 lectures AM and workshop PM

AM




Lecture

Linear Response: Theory


Lecture

LRT: Calculating Phonon
dispersion relations


Lecture

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




PM




Workshop

Parallel sessions for
all applications




Thu 13 
Day 8:

3 lectures AM and CLOSE

AM




Lecture

DFT Planewave PP versus
other approaches


Lecture

Obtaining the code;
playing your and part in development


Lecture

Upcoming developments
and the future for DFT
