22nd August to 24th August 2023, Rutherford Appleton Laboratory, Oxfordshire, UK
Organizers and tutors
- B. Ayers, A. Bhandari, J. Dziedzic and C.-K. Skylaris (University of Southampton)
- G. Teobaldi, A. Elena, M. dos Santos Dias (STFC)
- C. Xiao, A. Mostofi (Imperial College London)
- N. D. M. Hine, M. Escobar-Azor (University of Warwick)
- J. Aarons (Nankai University)
- Emiliano Poli (University of Bologna)
- A. A. Mostofi, P. D. Haynes
- D. O’Regan (Trinity College Dublin)
- J. C. A. Prentice (University of Oxford)
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 and support from CCP9.
Venues
The event was held at Rutherford Appleton Laboratory, Oxfordshire, United Kingdom. Accommodation was at Milton House Hotel, Steventon.
SCHEDULE
Tuesday, August 22nd
- 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
Wednesday, August 23rd
- 9:00 : Work on projects
- 11:00 : Coffee
- 11:15 : Talk on NGWF initialisation (N. D. M. Hine) PDF
- 11:30 : Talk on simulation cell relaxation (M. dos Santos Dias) PDF
- 12:30 : Lunch in STFC canteen
- 13:45: Talk on CG DFT and electrolyte (A. Bhandari) PDF
- 14:15 : Talk on DFT+U/cDFT (D. O’Regan) PDF
- 14:45: Work on projects
- 15:00: Coffee
- 15:30 : Work on projects
- 16:00 : Talk on PAW and ASE interface (Nick)
- 16:30 : Work on projects
- 17:30 : Transport to the hotel, free time
- 19:00 : Dinner at the hotel
Thursday, August 24th
- 09:00 : Discussions with tutors – review of overnight calculations, work on projects
- 11:00 : Coffee
- 11:30 : Talk on QM/QM embedding, EMFT (J. C. A. Prentice) PDF
- 12:00: Talk on EDFT in ONETEP (C.-K. Skylaris) 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
