https://www.cas.cn/cm/202501/t20250102_5044005.shtml

https://ieeexplore.ieee.org/document/10793225

Raman spectroscopy offers important insights into the chemical composition and structural characteristics of various materials, making it a powerful tool for structural analysis. However, accurate quantum mechanical simulations of Raman spectra for large systems, such as biological materials, have been limited due to immense computational costs and technical challenges. A team of the University of Science and Technology of China, the CAS Institute of Computing Technology of the Chinese Academy of Sciences, and East China Normal University, has now achieve quantum mechanical simulation of Raman spectroscopy at billion-atom level, using efficient algorithms and optimized implementations on heterogeneous computing architectures to enable fast and highly scalable ab initio simulations of Raman spectra for large-scale biological systems with up to 100 million atoms. Their simulations have achieved nearly linear strong and weak scaling on two cutting-edge high-performance computing systems, with peak FP64 performances reaching 400 PFLOPS on 96,000 nodes of new Sunway supercomputer and 85 PFLOPS on 6,000 node of ORISE supercomputer. These advances provide promising prospects for extending quantum mechanical simulations to biological systems.