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

Page last modified on September 01, 2017, at 09:19 AM