Description
Abstract zie PDF.
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‘This is a well-written (short but to-the-point) proposal about understanding the growth mechanism of CdSe nanocrystals. This results in tunable optical behavior which is relevant for LEDs and LASERs where the color of the emitted light can be varied. It is decomposed in 3 phases, the first one is screening of the ligand surrounding the nanocrystals and the second and third ones are the most computational intensive (relaxation and frequency).
All 3 mandated persons have at least 4 years experience on Tier 2 and Tier 1.
The scaling curves are shown for each phase for the CdSe surface and the number of nodes is chosen accordingly: both to the scalability capability but also in respect to the number of k-points. At 3 nodes, they get 85% of the ideal speedup and at 9 nodes, they still get 60% which is still acceptable.
The applicants use self-developed management software that track consumed resources and can gradually increase accuracy settings to limit unnecessary resource consumption. Using this software, the number of nodes per task will be tuned to 2 – 4 nodes.’
