ONETEP Masterclass 2019

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

Page last modified on October 10, 2019, at 11:41 AM