ONETEP Masterclass 2017
29th August to 1st September 2017, University of Warwick, Coventry, UK
Organizers and tutors
N. D. M. Hine (University of Warwick)
L. Ratcliff, A. A. Mostofi and P. D. Haynes (Imperial College London)
J. Womack, J. Dziedzic and C.-K. Skylaris (University of Southampton)
Venues
The event will be held at Arden Conference Centre, University of Warwick, Coventry, CV7 4AL, United Kingdom.
FAQ about the venue
Campus Map
Parking Permit
SCHEDULE
Tuesday, August 29th
12:00 : Welcome & registration in Arden Space 19
12:30 : Lunch in Arden restaurant
13.30 : Short presentations by participants
15:45 : Coffee Break - meet tutors
PARALLEL SESSION I: for beginners
16:15 : Introduction to linear-scaling DFT (Arash Mostofi) PDF
17:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF
PARALLEL SESSION II: for more experienced ONETEP users
16:15 : Start projects and discussions with tutors (Breakout room)
19:30 : Dinner
Wednesday, August 30th
09:15 : Overview of functionality in the ONETEP code (Nicholas Hine) PDF
10:00 : Work on projects
11:00 : Coffee
12:00 : Work on projects
12:30 : Lunch
14:00 : Linear scaling methods for metals (Chris-Kriton Skylaris) PDF
14:30 : Work on projects
15:45 : Coffee
16:00 : Time-Dependent Density Functional Theory in ONETEP (Nicholas Hine) PDF
19:30 : Dinner
Thursday, August 31st
09:15 : Discussions with tutors – review of overnight calculations
10:00 : Projector Augmented Waves PDF And EELS PDF (Nick Hine)
10:30 : Implicit solvent (Jacek Dziedzic) PDF
11:00 : Coffee
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
15:30 : Parallel Performance optimisation in ONETEP (Nick Hine) PDF
15:45 : Coffee
16:00 : Work on projects
19:00 : Drinks reception, followed by conference dinner (Arden House private dining room)
Friday, September 1st
09:15 : Discussions with tutors – review of overnight calculations, work on projects
10:00 : Meta GGAs in ONETEP (briefly) (James Womack) PDF
10:15 : DFT+U and DMFT in ONETEP (Edward Linscott) PDF
10:30 : Simulating Biological Systems (Danny Cole) PDF Δ
10:45 : Coffee
11:00 : Participants' 5 minute summaries of outcomes and future plans
12:00 : End of Masterclass