ONETEP Masterclass 2011
Organizing Committee
- C.-K. Skylaris (University of Southampton)
- M. C. Payne (University of Cambridge)
- N. D. M. Hine (Imperial College London)
- P. D. Haynes (Imperial College London)
- A. A. Mostofi (Imperial College London)
Schedule
Monday, July 4
11:00 : Welcome & coffee (TCM Group, Cavendish Laboratory)
11:15 : Introduce tutors and participants
11:30 : Introduction to linear-scaling DFT (Peter Haynes)
12:15 : Introduction to the ONETEP code (Chris-Kriton Skylaris)
13:00 : Lunch
14:00 : Discussions with tutors; run calculations
17:00 : M. Probert (York), Ab initio simulations of DNA
17:15 : J. Ireta (U.A. Metropolitana-Iztapala, Mexico), Electronic charge density redistribution across the interface of two interacting proteins
18:30 : Dinner (at Sidney Sussex College)
19:30 : N. Todorova and A. Makarucha (RMIT, Melbourne), Investigating nanomaterial-protein interactions: How can ONETEP help?
19:45 : C. Eames (Bath), Lithium transport in next generation battery materials
20:00 : G. Jones (UCL, Johnson-Matthey), First-principles catalysis: understanding the the influence of support on metal particle activity
20:15 : S. Pyrlin (Minho, Portugal), Modelling the effect of the chemical matrix-CNT interaction on the composite electrical properties
20:30 To the pub!
Tuesday, July 5
09:15 : Discussions with tutors
10:30 : J. Dziedzic (Southampton), Implicit solvent in ONETEP
11:15 : N. English (Dublin), Molecular modelling of Rubisco
11:30 : M. Sacchi (Cambridge), Controlling the band gap opening of graphene on boron nitride
11:45 : T. Thonhauser (Wake Forest), ''Ab initio anti-cancer drug development: A study of DNA intercalation''
12:00 : G. Teobaldi (Liverpool), In-silico development of the potential of inorganic nanotubes as novel (photo-)catalysts
12:15 : Lunch
13:30 : Work on projects
15:30 : Punting trip (weather permitting)
18:30 : Dinner (at Sidney Sussex College)
Wednesday, July 6
09:15 : Discussions with tutors
10:30 : Ionic Forces in ONETEP (Nicholas Hine)
11:00 : Molecular Dynamics in ONETEP (Simon Dubois)
12:00 : Work on projects
13:00 : Lunch
14:00 : Work on projects
15:30 : Walk to Coton Orchard? (weather permitting)
18:30 : Dinner (at Sidney Sussex College)
Thursday, July 7
09:15 : Discussions with tutors
10:30 : ODG talk(s) based on participant feedback
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
19:30 : Workshop Dinner (at Sidney Sussex College)
Friday, July 8
09:15 : Discussions with tutors
10:30 : ODG talk(s) based on participant feedback
11:15 : Work on projects
12:30 : Lunch
13:00 : Participants' 5-10 minute summaries of outcomes and future plans
15:00 : Finish
Location
Lectures and practical sessions will take place in the Theory of Condensed Matter (TCM) group's seminar room in the Cavendish Laboratory. Extensive instructions on travel arrangements to the Cavendish are available on the TCM group website but do not hesitate to contact the organizers if you have further questions.
Accommodation in Cambridge for the ONETEP spring school participants has been arranged with Sidney Sussex College, and with Emmanuel College in specific cases - both are in the centre of Cambridge.