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.