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