Pushing the Limit of Quantum Mechanical Simulation to the Raman Spectra of a Biological System with 100 Million Atoms

Raman spectroscopy offers invaluable 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...

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Bibliographic Details

Published in:	SC24: International Conference for High Performance Computing, Networking, Storage and Analysis pp. 1 - 12
Main Authors:	Shang, Honghui, Liu, Ying, Wu, Zhikun, Chen, Zhenchuan, Liu, Jinfeng, Shao, Meiyue, Li, Yingzhou, Kan, Bowen, Cui, Huimin, Feng, Xiaobing, Zhang, Yunquan, Truhlar, Donald G., An, Hong, He, Xiao, Yang, Jinlong
Format:	Conference Proceeding
Language:	English
Published:	IEEE 17.11.2024
Subjects:	all-electron quantum perturbation simulation Atoms Biological system modeling Biological systems Computational modeling heterogeneous architectures High performance computing Perturbation methods Quantum computing Quantum mechanics Raman scattering Raman spectra scalability Supercomputers
Online Access:	Get full text
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