ONETEP Masterclass 2013

27-30 August 2013, Cavendish Laboratory, Cambridge, UK

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, 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


17:45 : Overview of new functionality in the ONETEP code (Nicholas Hine) PDF

19:00 : Dinner at Trinity Hall, Central Cambridge Main Site

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

Page last modified on August 29, 2013, at 10:07 AM