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UID:submissions.supercomputing.org_SC20_sess302_gb104@linklings.com
SUMMARY:Accelerating Large-Scale Excited-State GW Calculations on Leadersh
 ip HPC Systems
DESCRIPTION:ACM Gordon Bell Finalist, Awards Presentation\n\nAccelerating 
 Large-Scale Excited-State GW Calculations on Leadership HPC Systems\n\nDel
  Ben, Yang, Li, da Jornada, Louie...\n\nLarge-scale GW calculations are th
 e state-of-the-art approach to accurately describe many-body excited-state
  phenomena in complex materials. This is critical for novel device design 
 but due to their extremely high computational cost, these calculations oft
 en run at a limited scale. In this paper, we present algorithm and impleme
 ntation advancements made in the materials science code BerkeleyGW to scal
 e calculations to the order of over 10,000 electrons utilizing the entire 
 Summit supercomputer at OLCF. Excellent strong and weak scaling is observe
 d, and a 105.9 PFLOP/s double-precision performance is achieved on 27,648 
 V100 GPUs, reaching 52.7% of the peak. This work for the first time demons
 trates the possibility to perform GW calculations at such scale within min
 utes on current HPC systems, and leads the way for future efficient HPC so
 ftware development in materials, physical, chemical and engineering scienc
 es.\n\nRegistration Category: Tech Program Reg Pass
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