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┬áRubisco
  • 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.