ONETEP Masterclass 2012

Organizers and tutors

M. C. Payne, D. Cole and S. Dubois (University of Cambridge)

C.-K. Skylaris, J. Dziedzic and K. Wilkinson (University of Southampton)

P. D. Haynes, A. A. Mostofi and N. D. M. Hine (Imperial College London)

Schedule

Tuesday, August 28

12:30 : Welcome & lunch (TCM Group, Cavendish Laboratory)

14:00 : Introduce tutors and participants

14:15 : Introduction to linear-scaling DFT (Peter Haynes) PDF

15:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF

15:45 : Coffee Break

16:00 : Presentations by participants

Danny Cole/Alex Fokas: Optical absorption of the FMO protein.

Adam Makarucha: Interactions of nanomaterials with amyloid peptides.

Chris Knight: Derivation of Interaction Potentials for Reactive Models.

Andrew Scott: Accurate Ab-initio determination of RNA molecular shape.

Peter Cherry: Towards large-scale DFT simulationos of chemical reactions on metal nanoparticles.

Keith Refson: Solvation of Cu-bis ethylenediamine and phthalocyanine.

19:00 : Dinner at Trinity Hall

Wednesday, August 29

09:00 : Continuation of presentations by participants

Misbah Sarwa: Computational Chemistry at Johnson Matthey

Matthias Kahk: Metal oxide photoanodes for solar water-splitting.

Gilberto Teobaldi: Molecular dynamics / linear-scaling DFT study of solvated aluminosilicate nanotubes.

Joshua Elliot: Inorganic nanotubes.

Francis Russell: Domain specific languages for quantum chemistry.

10:25 Work on projects

12:15 : Lunch

13:30 : Work on projects

15:30 : Projector Augmented Wave (PAW) implementation and core electrons in ONETEP (Nick Hine) PDF

16:30 : Work on projects

19:00 : Dinner at Trinity Hall

Thursday, August 30

09:15: Discussions with tutors – review of overnight calculations

10:30: ONETEP solvation model (Jacek Dziedzic)

11:15: Work on projects

12:30: Lunch

13:30: Work on projects

14:00: Optimisation of conduction band NGWFs in ONETEP (Peter Haynes). PDF

14:30 : Work on projects

19:00 : Dinner at Trinity Hall

Friday, August 31

09:15: Discussions with tutors– review of overnight calculations, work on projects

11:30: Participants' 5-10 minute summaries of outcomes and future plans

12:30: Lunch

13:30: End of Masterclass

Lectures and practical sessions took place in the Theory of Condensed Matter (TCM) group's seminar room in the Cavendish Laboratory.

Accommodation in Cambridge for the ONETEP spring school participants was arranged with Churchill College.