SC21 Proceedings

The International Conference for High Performance Computing, Networking, Storage, and Analysis

Extreme-Scale Ab Initio Quantum Raman Spectra Simulations on the Leadership HPC System in China

Authors: Honghui Shang (Institute of Computing Technology, Chinese Academy of Sciences); Fang Li (National Supercomputing Center in Wuxi); Yunquan Zhang (Institute of Computing Technology, Chinese Academy of Sciences); Libo Zhang (National Supercomputing Center in Wuxi); You Fu (Shangdong University of Science and Technology); Yingxiang Gao and Yangjun Wu (Institute of Computing Technology, Chinese Academy of Sciences); Xiaohui Duan and Rongfen Lin (Tsinghua University, China); Xin Lui (National Supercomputing Center in Wuxi); Ying Liu (Institute of Computing Technology, Chinese Academy of Sciences); and Dexun Chen (Tsinghua University, China)

Abstract: Raman spectroscopy provides chemical and compositional information that can serve as a structural fingerprint for various materials. Therefore, simulations of Raman spectra, including both quantum perturbation analyses and ground-state calculations, are of significant interest. Highly-accurate full quantum mechanical (QM) simulations of Raman spectra, however, have previously been confined to small systems. For large systems such as biological materials, full QM simulations have an extremely high computational cost and remain challenging. In this work, robust new algorithms and advanced implementations on many-core architectures are employed to enable fast, accurate, massively parallel full ab initio simulations of the Raman spectra of realistic biological systems containing up to 3006 atoms, with excellent strong and weak scaling. Up to a performance of 468.5 PFLOP/s in double-precision and 813.7 PLOPS/s in mixed-half-precision is achieved on the new-generation Sunway high-performance computing system, suggesting the potential for new applications of the QM approach to biological systems.

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