A research collaboration led by Professors Shang Honghui and Yang Jinlong from the Key Laboratory of Precision and Intelligent Chemistry at the University of Science and Technology of China, along with Senior Engineer Liu Ying from the Institute of Computing Technology of the Chinese Academy of Sciences and Professor He Xiao's team from East China Normal University, has accomplished a groundbreaking study titled "Pushing the Boundaries of Quantum Mechanical Simulation to the Raman Spectra of a Biological System Comprising 100 Million Atoms." This remarkable achievement has been selected as a finalist for the prestigious 2024 Gordon Bell Prize, becoming the sole Chinese entry this year and marking the team's second nomination after their triumph in 2021. The Gordon Bell Prize, bestowed by the Association for Computing Machinery (ACM), is the pinnacle of recognition in high-performance computing, celebrating groundbreaking achievements worldwide, particularly in scientific innovation, engineering, and large-scale data analysis. Leveraging innovative algorithms and engineering methodologies, the team has pioneered quantum mechanical simulation of Raman spectra at an unprecedented 100 million atom scale, ushering in a novel approach to comprehend complex biological systems.