ONETEP Masterclass 2013

Organizers and tutors

  • N. D. M. Hine, S. Dubois, G. Lever, R. Bell and M. C. Payne (University of Cambridge)
  • C.-K. Skylaris and K. Wilkinson (University of Southampton)
  • A. A. Mostofi, P. D. Haynes and T. Zuehlsdorff (Imperial College London)
  • J. Dziedzic (Technical University of Gdansk)
  • D. Cole (Yale University)

For those coming from outside Cambridge, the 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.

Schedule

Tuesday, August 27

12:30 : Welcome & lunch (TCM Group, Cavendish Laboratory)

13.30 : Short presentations by participants

        1. Nevena Todorova (*)
            2. Patrick Charchar 
            3. Gilberto Teobaldi (*)
            4. Joshua Elliot 
            5. Emiliano Poli
            6. Chris Knight (*)
            7. Jack Davis
            8. Jens Dreyer (*)
            9. Max Boleininger
            10. Sergei Pyrlin (*)
            11. Jian-Hao Li
            12. David Turban
            13. Kane O'Donnell (*)
            14. Gabriel Constantinescu
            15. Szymon Winczewski
            16. Niall English (*)
            17. Razan Aboljadayel
            18. David Quigley (*)
            19. Sam Brown

(*) Indicates 8 minute slot; otherwise 2 minutes.

15:45 : Coffee Break – meet tutors


PARALLEL SESSION I: for beginners

  • 16:15 : Introduction to linear-scaling DFT (Peter Haynes) PDF
  • 17:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF

PARALLEL SESSION II: for more experiences ONETEP users

  • 16:15 : Start projects and discussions with tutors

Wednesday, August 28

  • 09:30 : Running Large-Scale Calculations with Hybrid MPI/OpenMP parallelism (NDMH/KAW) PDFPDF
  • 10:00 : Work on projects
  • 11:00 : Coffee
  • 12:30 : Lunch
  • 14:00 : Linear-Response TDDFT in ONETEP (Tim Zuehlsdorff) PDF
  • 14:30 : Molecular Dynamics in ONETEP (Simon Dubois) PDF Δ
  • 14:30 : Work on projects
  • 15:45 : Coffee
  • 19:30 : Dinner, Cambridge Curry Centre

Thursday, August 29

  • 09:15 : Discussions with tutors – review of overnight calculations
  • 10:00 : Ensemble DFT for Metallic Systems in ONETEP (Chris Skylaris) PDF
  • 10:30 : Transport Calculations in ONETEP (Simon Dubois) PDF Δ
  • 11:00 : Coffee
  • 11:15 : Work on projects
  • 12:30 : Lunch
  • 13:30 : Work on projects
  • 14:00 : Projector Augmented Wave methods in ONETEP (Nicholas Hine) PDF
  • 14:30 : Work on projects
  • 15:45 : Coffee
  • 19:00 : Dinner at Trinity Hall, Central Cambridge Main Site

Friday, August 30

  • 09:15 : Discussions with tutors – review of overnight calculations, work on projects
  • 10:00 : Constrained DFT in ONETEP PDF
  • 10:30 : Coffee
  • 11:00 : Participants’ 5 minute summaries of outcomes and future plans
  • 12:30 : Lunch
  • 13:30 : End of Masterclass