The Masterclass was 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.
SCHEDULE
Wednesday, September 4th
- 11:00 : Welcome
- 11:45 : Lunch in STFC canteen
- 13:00: Lightning presentations by participants
- 13:30 : Introduction to linear-scaling DFT (A. Mostofi) PDF
- 14:00 : Introduction to the ONETEP code (C.-K. Skylaris) PDF
- 15:00 : Start projects and discussions with tutors
- 15:30 : Coffee Break
- 16:30 : Introduction to ONETEP + ASE ipynb
- 17:30 : Transport to the hotel, free time
Thursday, September 5th
- 8:30 : Transport to RAL
- 9:00 : Work on projects
- 10:00 : PAW (Nick Hine) PDF
- 10:20 : ASE examples (Tom Demeyere) PDF
- 11:00 : Coffee
- 11:30 : EDFT (Chris Skylaris) PDF
- 12:30 : Lunch in STFC canteen
- 13:45: Implicit Solvent (Jacek Dziedzic) PDF
- 14:00 : Electrolytes and GC-DFT (Arihant Bhandari) PDF
- 14:45: Work on projects
- 15:00: Coffee
- 15:30 : Work on projects
- 16:00 : Excitations: LR-TDDFT (Tim Zuehlsdorff) PDF
- 16:30 : Work on projects
- 17:30 : Transport to the hotel, free time
- 19:00 : Social Dinner (at the hotel)
Friday, September 6th
- 08:30 : Transport to RAL
- 09:00 : Discussions with tutors – review of overnight calculations, work on projects
- 10:00: Strain and cell relaxation (Manuel dos Santos Dias) PDF
- 11:00 : Coffee
- 11:30 : Strongly-correlated systems: DFT+U (+J) (David O’Regan) PDF
- 12:15: Real time TDDFT PDF
- 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