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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Veröffentlicht in:	SC24: International Conference for High Performance Computing, Networking, Storage and Analysis S. 1 - 12
Hauptverfasser:	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:	Tagungsbericht
Sprache:	Englisch
Veröffentlicht:	IEEE 17.11.2024
Schlagworte:	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-Zugang:	Volltext
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