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)
18:45 : Self-service dinner at Churchill College
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