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DTSTAMP:20260422T000713Z
LOCATION:301-302-303
DTSTART;TZID=America/Denver:20231115T103000
DTEND;TZID=America/Denver:20231115T110000
UID:submissions.supercomputing.org_SC23_sess176_pap429@linklings.com
SUMMARY:Portable and Scalable All-Electron Quantum Perturbation Simulation
 s on Exascale Supercomputers
DESCRIPTION:Zhikun Wu, Yangjun Wu, and Ying Liu (Institute of Computing Te
 chnology, Chinese Academy of Sciences); Honghui Shang (University of Scien
 ce and Technology of China); Yingxiang Gao (National Supercomputer Center 
 in Tianjin); Zhongcheng Zhang and Yuyang Zhang (Institute of Computing Tec
 hnology, Chinese Academy of Sciences); Yingchi Long (Institute of Computin
 g Technology, Chinese Academy of Sciences; Harbin Institute of Technology)
 ; and Xiaobing Feng and Huiming Cui (Institute of Computing Technology, Ch
 inese Academy of Sciences)\n\nQuantum perturbation theory is pivotal in de
 termining the critical physical properties of materials. The first-princip
 les computations of these properties have yielded profound and quantitativ
 e insights in diverse domains of chemistry and physics.\n\nIn this work, w
 e propose a portable and scalable OpenCL implementation for quantum pertur
 bation theory, which can be generalized across various high-performance co
 mputing (HPC) systems. Optimal portability is realized through the utiliza
 tion of a cross-platform unified interface and a collection of performance
 -portable heterogeneous optimizations. Exceptional scalability is attained
  by addressing major constraints on memory and communication, employing a 
 locality-enhanced task mapping strategy and a packed hierarchical collecti
 ve communication scheme.  Experiments on two advanced supercomputers demon
 strate that the quantum perturbation calculation exhibits remarkably perfo
 rmance on various material systems, scaling the system to 200,000 atoms wi
 th all-electron precision. This research enables all-electron quantum pert
 urbation simulations on substantially larger molecular scales, with a pote
 ntially significant impact on progress in material sciences.\n\nTag: Appli
 cations, Modeling and Simulation\n\nRegistration Category: Tech Program Re
 g Pass\n\nReproducibility Badges: Artifact Available, Artifact Functional\
 n\nSession Chair: Hoon Ryu (KISTI)\n\n
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