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UID:submissions.supercomputing.org_SC24_sess496_gb103@linklings.com
SUMMARY:Pushing the Limit of Quantum Mechanical Simulation to the Raman Sp
 ectra of a Biological System with 100 Million Atoms
DESCRIPTION:Honghui Shang (University of Science and Technology of China);
  Ying Liu, Zhikun Wu, and Zhenchuan Chen (Institute of Computing Technolog
 y, Chinese Academy of Sciences); Jinfeng Liu (China Pharmaceutical Univers
 ity); Meiyue Shao and Yingzhou Li (Fudan University); Bowen Kan, Huimin Cu
 i, Xiaobing Feng, and Yunquan Zhang (Institute of Computing Technology, Ch
 inese Academy of Sciences); Donald G. Truhlar (University of Minnesota); H
 ong An (University of Science and Technology of China); Xiao He (East Chin
 a Normal University); and Jinlong Yang (University of Science and Technolo
 gy of China)\n\nRaman spectroscopy offers invaluable insights into the che
 mical composition and structural characteristics of various materials, mak
 ing it a powerful tool for structural analysis. However, accurate quantum 
 mechanical simulations of Raman spectra for large systems, such as biologi
 cal materials, have been limited due to immense computational costs and te
 chnical challenges. In this study, we developed efficient algorithms and o
 ptimized implementations on heterogeneous computing architectures to enabl
 e fast and highly scalable ab initio simulations of Raman spectra for larg
 e-scale biological systems with up to 100 million atoms. Our simulations h
 ave achieved nearly linear strong and weak scaling on two cutting-edge hig
 h-performance computing systems, with peak FP64 performances reaching 400 
 PFLOPS on 96,000 nodes of the new Sunway supercomputer and 85 PFLOPS on 6,
 000 node of the ORISE supercomputer. These advances provide promising pros
 pects for extending quantum mechanical simulations to biological systems.\
 n\nRegistration Category: Tech Program Reg Pass\n\nSession Chair: Barbara 
 Chapman (Hewlett Packard Enterprise (HPE), Stony Brook University)\n\n
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