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MMM Hub Software Spotlight: ONETEP
2 July @ 3:00 pm – 4:00 pm
Venue: Join Zoom Meeting
https://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09
Meeting ID: 997 4649 6587
Passcode: TYCSWS
Contact: George Booth
Email: george.booth@kcl.ac.uk
In the second of the MMM Hub/TYC ‘Software Spotlight’ event series, we will be looking at the ONETEP package for linear-scaling density functional theory calculations with controllable accuracy.
The favourable scaling of this package has allowed it to be pushed out to fully quantum applications in biology, surfaces, nanostructures and defects. It has excellent parallelism for large scale calculations with thousands of cores on both ARCHER2 and Tier-2 infrastructure, and is developed by a number of researchers across the UK.
In this event, Professor Chris-Kriton Skylaris will be talking about the capabilities and impact that the software has had on the field, alongside Dr Jacek Dziedzic and Arihant Bhandari, all at the University of Southampton, presenting the anatomy of a ONETEP calculation and demonstrating the range of capabilities of this powerful code.
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