ONETEP is a leading linear-scaling DFT code for performing calculations with thousands of atoms with large basis set (plane waves) accuracy. Amongst its capabilities are total energies, ionic and cell relaxation, molecular dynamics, excited states, solvent and electrolyte models and constant voltage simulations, metallic systems, band structure unfolding, a range of exchange and correlation functionals (including hybrid and non-local ones), open, periodic and mixed boundary conditions etc. The applications of the code include battery materials and degradation processes, protein-ligand binding for drug design, 2D material heterostructures for low power electronics, nanowires and nanotubes, supported nanoparticle catalysts for fuel cells, etc. More information about its capabilities and examples of applications can be found at https://onetep.org/
The ONETEP Developers Group are organising a 3-day Masterclass 4-6 September 2024 at STFC Rutherford Appleton Laboratory, Harwell Campus, Didcot, UK. The Masterclass will train participants to apply ONETEP to their own specific problems of interest and to use the Atomic Simulation Environment (ASE) graphical interface to run and analyse calculations with the code. Each participant will be allocated 1 or 2 tutors (developers or expert users) who will help them set up and run calculations on their particular scientific problems. Introductory lectures and lectures on specific aspects of the code, tailored to the needs and interests of participants, will also be delivered.
ONETEP is free for academics and participants are expected to obtain the code in advance and have it compiled and tested on their own HPC resource that they will use during the workshop. Further instructions and support with compiling and testing the code will be provided by the tutors and via the ONETEP mailing list.
Applicants should also provide a short description of the scientific problem(s) they want to tackle with the code so that suitable tutors can be allocated. To apply for a place in the Masterclass please fill in this form:
ONETEP Masterclass 2024 – Google Forms
Places are limited and acceptance decisions will be made on a rolling basis, therefore early application is encouraged.
Participation in the Masterclass is free of charge. Accommodation and meals will be provided, but participants are expected to cover their own travel expenses.
Enquiries may be directed to Prof Chris-Kriton Skylaris c.skylaris@soton.ac.uk
The Masterclass is supported by UKRI and the UK’s CCP9 Network for Electronic Structure Methods, CCP5++ Network for Computer Simulation of Condensed Phases, CCPBioSim, the Rosalind Franklin Institute, the Diamond Light Source, the Royce Deposition Facility (University of Leeds).
4th September to 6th September 2024, Rutherford Appleton Laboratory, Oxfordshire, UK
Organizers and tutors
- A. Bhandari, J. Dziedzic and C.-K. Skylaris (University of Southampton)
- G. Teobaldi, AM. dos Santos Dias (STFC)
- C. Xiao, A. Mostofi (Imperial College London)
- N. D. M. Hine, M. Escobar-Azor (University of Warwick)
Sponsors
We gratefully acknowledge support from EPSRC via the project EP/W029545/1 Supporting research communities with large-scale DFT in the next decade and beyond.
Venues
The event will be held at Rutherford Appleton Laboratory, Oxfordshire, United Kingdom. Accommodation is at Milton House Hotel, Steventon.
PROVISIONAL SCHEDULE
Wednesday, September 4th
- 10:00 : Welcome & coffee
- 10:30: Lightning presentations by participants
- 12:15 : Lunch in STFC canteen
- 13:30 : Introduction to linear-scaling DFT (A. Mostofi) PDF
- 14:15 : Introduction to the ONETEP code (C.-K. Skylaris) PDF
- 15:00 : Coffee Break – meet tutors
- 16:15 : Start projects and discussions with tutors
- 17:30 : Transport to the hotel, free time
- 19:00 : Dinner at the hotel
Thursday, September 5th
- 9:00 : Work on projects
- 11:00 : Coffee
- 11:15 : Talk TBD
- 11:30 : Talk TBD
- 12:30 : Lunch in STFC canteen
- 13:45: Talk TBD
- 14:15 : Talk TBD
- 14:45: Work on projects
- 15:00: Coffee
- 15:30 : Work on projects
- 16:00 : Talk TBD
- 16:30 : Work on projects
- 17:30 : Transport to the hotel, free time
- 19:00 : Dinner at the hotel
Friday, September 6th
- 09:00 : Discussions with tutors – review of overnight calculations, work on projects
- 11:00 : Coffee
- 11:30 : Talk TBD
- 12:00: Talk TBD
- 12:30 : Lunch in STFC canteen
- 13:45 : Work on projects
- 15:00 : Coffee
- 15:15 : Participants’ 5 minute summaries of outcomes and future plans
- 16:00 : End of Masterclass