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.

Page last modified on June 14, 2012, at 08:41 AM