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

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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

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PARALLEL SESSION II: for more experiences ONETEP users

16:15 : Start projects and discussions with tutors (Mott Lecture Theatre)

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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