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.