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UID:submissions.supercomputing.org_SC23_sess176_pap429@linklings.com
SUMMARY:Portable and Scalable All-Electron Quantum Perturbation Simulation
 s on Exascale Supercomputers
DESCRIPTION:Paper\n\nZhikun Wu, Yangjun Wu, and Ying Liu (Institute of Com
 puting Technology, Chinese Academy of Sciences); Honghui Shang (University
  of Science and Technology of China); Yingxiang Gao (National Supercompute
 r Center in Tianjin); Zhongcheng Zhang and Yuyang Zhang (Institute of Comp
 uting Technology, Chinese Academy of Sciences); Yingchi Long (Institute of
  Computing Technology, Chinese Academy of Sciences; Harbin Institute of Te
 chnology); and Xiaobing Feng and Huiming Cui (Institute of Computing Techn
 ology, Chinese Academy of Sciences)\n\nQuantum perturbation theory is pivo
 tal in determining the critical physical properties of materials. The firs
 t-principles computations of these properties have yielded profound and qu
 antitative insights in diverse domains of chemistry and physics.\n\nIn thi
 s work, we propose a portable and scalable OpenCL implementation for quant
 um perturbation theory, which can be generalized across various high-perfo
 rmance computing (HPC) systems. Optimal portability is realized through th
 e utilization of a cross-platform unified interface and a collection of pe
 rformance-portable heterogeneous optimizations. Exceptional scalability is
  attained by addressing major constraints on memory and communication, emp
 loying a locality-enhanced task mapping strategy and a packed hierarchical
  collective communication scheme.  Experiments on two advanced supercomput
 ers demonstrate that the quantum perturbation calculation exhibits remarka
 bly performance on various material systems, scaling the system to 200,000
  atoms with all-electron precision. This research enables all-electron qua
 ntum perturbation simulations on substantially larger molecular scales, wi
 th a potentially significant impact on progress in material sciences.\n\nT
 ag: Applications, Modeling and Simulation\n\nRegistration Category: Tech P
 rogram Reg Pass\n\nReproducibility Badges: Artifact Available, Artifact Fu
 nctional\n\nSession Chair: Hoon Ryu (KISTI)
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