Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China

@inproceedings{Shang2021_GB_final,
 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. However, highly accurate full quantum mechanical (QM) simulations of Raman spectra 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, and 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.},
 address = {New York, NY, USA},
 author = {Shang, Honghui and Li, Fang and Zhang, Yunquan and Zhang, Libo and Fu, You and Gao, Yingxiang and Wu, Yangjun and Duan, Xiaohui and Lin, Rongfen and Liu, Xin and Liu, Ying and Chen, Dexun},
 booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
 doi = {10.1145/3458817.3487402},
 file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/17_aims_sw/2021_02_GB/GB_03_publish/Manuscript_with_copyright.pdf:pdf},
 isbn = {9781450384421},
 keywords = {all-electron,bio-,many-core processor,massively parallel and high-,performance simulations,quantum mechanics,raman spectra},
 month = {nov},
 pages = {1--13},
 publisher = {ACM},
 title = {Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China},
 url = {https://dl.acm.org/doi/10.1145/3458817.3487402},
 year = {2021}
}