Accelerating All-Electron Ab Initio Simulation of Raman Spectra for Biological Systems

Authors: Honghui Shang (Institute of Computing Technology, Chinese Academy of Sciences); Fang Li (National Supercomputing Center in Wuxi); Yunquan Zhang and Ying Liu (Institute of Computing Technology, Chinese Academy of Sciences); Libo Zhang (National Supercomputing Center in Wuxi); Mingchuan Wu and Yangjun Wu (Institute of Computing Technology, Chinese Academy of Sciences); Di Wei (Tsinghua University, China); Huimin Cui (Institute of Computing Technology, Chinese Academy of Sciences); Xin Liu (National Supercomputing Center in Wuxi); Fei Wang (Tsinghua University, China); Yuxi Ye and Yingxiang Gao (Institute of Computing Technology, Chinese Academy of Sciences); Shuang Ni (Laser Fusion Research Center, China Academy of Engineering Physics); Xin Chen (National Supercomputing Center in Wuxi); and Dexun Chen (Tsinghua University, China)

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.

Highly accurate full quantum mechanical (QM) simulations of Raman spectra, however, have previously been confined to small systems. For large systems such as biological materials, the computational cost of full QM simulations is extremely high, and their extension to such systems remains challenging. In the work described here, by employing robust new algorithms and advances in implementation for the many-core architectures, we are able to perform fast, accurate and massively parallel full ab initio simulations of the Raman spectra of biological systems with excellent strong and weak scaling, thereby providing a starting point for applying QM approaches to structural studies of such systems.




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