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
- 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