27th August to 30th August 2019, University of Warwick, Coventry, UK
Organizers and tutors
N. D. M. Hine, J. Aarons (University of Warwick)
A. A. Mostofi, P. D. Haynes, J. C. A. Prentice (Imperial College London)
J. Womack, G. Bramley, J. Dziedzic and C.-K. Skylaris (University of Southampton)
Daniel Cole (Newcastle University)
Sponsors
We gratefully acknowledge sponsorship from the CCP9 Collaborative Computational Project, who helped finance the workshop.
Venues
The event was held at Arden Conference Centre, University of Warwick, Coventry, CV7 4AL, United Kingdom.
FAQ about the venue
Campus Map
Parking Permit Δ
SCHEDULE
Tuesday, August 27th
12:00 : Welcome & registration in Arden Space 19
12:30 : Lunch in Arden restaurant
13.30 : Lightning presentations by participants
15:45 : Coffee Break – meet tutors
PARALLEL SESSION I: for beginners
16:15 : Introduction to linear-scaling DFT (Arash Mostofi)
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 28th
09:15 : Software design and development / overview of functionality in the ONETEP code (James Womack) PDF
10:00 : Work on projects
11:00 : Coffee
12:00 : Explicit solvent and time-dependent density functional theory (Nicholas Hine) PDF
12:30 : Lunch
14:00 : Simulating biological systems (Daniel Cole) PDF
14:30 : Using ASE/Jupyter notebooks with ONETEP (Nicholas Hine) ipynb html Δ bitbucket
14:45: Work on projects
15:45 : Coffee
16:00 : Projector augmented waves (PAW) in ONETEP (Nicholas Hine) PDF
19:30 : Dinner
Thursday, August 29th
09:15 : Discussions with tutors – review of overnight calculations
10:00 : Implicit solvent and electrostatics/cutoff Coulomb (Gabriel Bramley) PDF
10:30 : Band structure unfolding in 2D Materials, and van der Waals functionals (Nicholas Hine) PDF Δ
11:00 : Coffee
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
15:15 : Quantum embedding (Joseph Prentice) PDF and Hartree-Fock exchange (James Womack) PDF
15:45 : Coffee
16:00 : Work on projects
17:15 : Karl Wilkinson Prize talk (Subhayan Roychoudhury) PDF
19:00 : Drinks reception, followed by conference dinner (Arden House private dining room)
Friday, August 30th
09:15 : Discussions with tutors – review of overnight calculations, work on projects
10:00 : Parallel performance (Nicholas Hine) PDF
10:30 : Work on projects
10:45 : Coffee
11:00 : Participants’ 5 minute summaries of outcomes and future plans
12:00 : End of Masterclass
Subhayan Roychoudhury receiving the 2019 Karl Wilkinson Prize
Attach:Talk1.jpg Δ Caption1