Scientific Programme

Wednesday 9 April

Session I

Chair: R. L. Johnston

14:00

Welcoming remarks

14:05

C. Elsaesser (Freiburg)
Microscopic theory of structures and properties of segregated grain boundaries in metals and ceramics

14:50

R. A. Davies (Surrey)
Defect and electronic properties of layered LiNi1-yMnyO2 lithium battery materials

15:10

N. L. Allan (Bristol)
Beyond the point defect limit: simulation approaches to solid solutions and highly disordered systems

15:50

M. Lavrentiev (Bristol)
Atomistic simulation of garnet solid solutions at high temperatures and pressures

16:10

Tea

Session II

Chair: D. G. Pettifor

16:30

S. C. Parker (Bath)
Atomistic modelling of oxide and mineral interfaces

17:10

Z. Du (Birkbeck)
Behaviour of water molecules on quartz surfaces and on a SiO2 nanorod surface

17:30

J. H. Harding (University College London)
Surface diffusion in oxides - it's not the way you think it is

17:50

T. Bredow (Hannover)
Adsorption of CO, NO and NH3 at NiO(100)

18:10

A. Kornyshev (Imperial College London)
Modelling proton transport: from water to polymer electrolyte membranes for fuel cell applications

19:00

Dinner

20:30-23:00

Poster Session (including wine reception) and Bar

Thursday 10 April

Session III

Chair: A. Alavi

09:00

E. Artacho (Cambridge)
The Siesta method and some recent developments

09:40

S. I. Simdyankin (Cambridge)
First principles simulations of amorphous chalcogenides

10:00

N. H. de Leeuw (Birkbeck)
A Density Functional Theory study of silver surfaces and chlorine adsorption

10:20

A. Michaelides (Cambridge)
Different surface chemistries of water on Ru(0001): from monomer adsorption to partially associated bilayers

10:40

Coffee

Session IV

Chair: C. Elsaesser

11:00

J. VandeVondele (Cambridge)
Fast and accurate DFT calculations with QUICKSTEP

11:40

P. L. A. Popelier (UMIST)
Simulation of liquid water using a high rank quantum topological electrostatic potential

12:00

J. D. Gale (Curtin University of Technology, Perth)
An efficient method for the study of solvent-dependent crystal morphology

12:20

D. Duffy (Reading)
Modelling the growth of calcium carbonate crystals on organic monolayers

13:00

Lunch

Session V

Chair: P. A. Madden

14:00

M. Wilson (University College London)
The formation of novel crystal structures in carbon nanotubes

14:40

D. C. Sayle (Cranfield)
Simulating encapsulated nanoparticles; accelerating dynamical simulation

15:00

A. El-Barbary (Sussex)
Structure and energetics of the vacancy in graphite

15:20

J. Doig (Cranfield)
Simulating dispersed impurities in a microstructure

15:40

Tea

Session VI

Chair: J. H. Harding

16:00

D. G. Pettifor (Oxford)
Bond-order potentials: bridging the electronic to atomistic modelling hierarchies

16:40

J. Kohanoff (Queen's University Belfast)
Beyond the classical nuclei approximation in electronic structure calculations

17:00

E. Valderrama (Nottingham)
An environmental pseudo-potential approach to molecular interactions: implementation in MOLPRO

17:20

P. A. Madden (Oxford)
Transferable oxide potentials, by force-matching to AIMD results

17:40

General Discussion

18:00

Closing remarks: Ali Alavi

18:15

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