ONETEP Masterclass 2015

15th-18th September 2015, Cavendish Laboratory, Cambridge, UK

Organizers and tutors

  • J. M. Escartín, T. J. Zuehlsdorff, D. Cole, G. Constantinescu, D. Turban, and M. C. Payne (University of Cambridge)
  • N. D. M. Hine (University of Warwick)
  • F. Corsetti, A. A. Mostofi and P. D. Haynes (Imperial College London)
  • J. Dziedzic and C.-K. Skylaris (University of Southampton)
  • K. Wilkinson (Cape Town University)

Venues

For those coming from outside Cambridge, accommodation has been arranged at Trinity Hall, on the Wychfield Site on Storey’s Way, see here for a map.

The workshop itself will take place in the TCM Group at the Cavendish Laboratory on JJ Thomson Avenue, see here for directions.

Masterclass 2015 Map (all venues)

SCHEDULE

Tuesday, September 15

  • 12:30 : Welcome & lunch (TCM Group, Cavendish Laboratory)
  • 13.30 : Short presentations by participants
    • Chaitanya Ande
      Patrick Charchar
      Robert Charlton
      Jordi Cirera
      Stewart Clark
      Niall English
      Bora Karasulu
      Jung-Hoon Lee
      Chris Pickard
      Eliseo Ruiz
      Anjali Singh
      Gilberto Teobaldi
      Mikael Unge
      Ariel Valladares
      Sinisa Vukovic
      Mike Walker
      David Willock
      James Womack
      Nelson Yeung
  • 15:45 : Coffee Break – meet tutors

PARALLEL SESSION I: for beginners

  • 16:15 : Introduction to linear-scaling DFT (Peter Haynes) TCM Seminar Room
  • 17:00 : Introduction to the ONETEP code (C.-K. Skylaris) TCM Seminar Room PDF

PARALLEL SESSION II: for more experiences ONETEP users

  • 16:15 : Start projects and discussions with tutors (Mott Lecture Theatre)

Wednesday, September 16

  • 09:30 : Overview of functionality in the ONETEP code (Nicholas Hine) PDF
  • 10:00 : Running Large-Scale Calculations with Hybrid MPI/OpenMP parallelism (Karl Wilkinson)
    PDF
  • 10:00 : Work on projects
  • 11:00 : Coffee
  • 12:15 : Projector Augmented Wave Methods (Nicholas Hine) PDF
  • 12:45 : Lunch
  • 14:00 : Linear-Response Time-Dependent DFT (Tim Zuehlsdorff) PDF
  • 14:30 : Work on projects
  • 15:45 : Coffee
  • 19:30 : Dinner, The Punter

Thursday, September 17

  • 09:15 : Discussions with tutors – review of overnight calculations
  • 10:00 : Ensemble DFT for metallic systems (Chris Skylaris) PDF
  • 10:30 : Biomolecular systems and HOMO-LUMO Gaps (Danny Cole)
  • 11:00 : Coffee
  • 11:15 : Work on projects
  • 12:30 : Lunch
  • 13:30 : Work on projects
  • 14:00 : GPU-Accelerated Calculations in ONETEP (Karl Wilkinson)
    PDF
  • 15:30 : DFT+U and strongly-correlated systems (Arash Mostofi and Danny Cole)
  • 15:45 : Coffee
  • 16:00 : Work on projects
  • 19:00 : Dinner at Leslie Stephen Room, Trinity Hall, Central Cambridge Main Site

Friday, September 18

  • 09:15 : Discussions with tutors – review of overnight calculations, work on projects
  • 10:00 : Hartree Fock / Exact Exchange Calculations in ONETEP (Jacek Dziedzic)
  • 10:30 : Coffee
  • 11:00 : Participants’ 5 minute summaries of outcomes and future plans
  • 12:30 : Lunch
  • 13:30 : End of Masterclass