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Accelerating all-electron ab initio simulation of raman spectra for biological systems

Published: 13 November 2021 Publication History

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. However, highly accurate full quantum mechanical (QM) simulations of Raman spectra 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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Cited By

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  • (2023)OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resourcesFrontiers in Chemistry10.3389/fchem.2023.115689111Online publication date: 26-May-2023
  • (2023)Scalability and efficiency challenges for the exascale supercomputing system: practice of a parallel supporting environment on the Sunway exascale prototype system面对E级超算系统的可扩展性和效率挑战: 神威E级原型系统并行支撑环境的实践Frontiers of Information Technology & Electronic Engineering10.1631/FITEE.220041224:1(41-58)Online publication date: 23-Jan-2023
  • (2023)Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale SupercomputersProceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis10.1145/3581784.3607085(1-13)Online publication date: 12-Nov-2023

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              cover image ACM Conferences
              SC '21: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis
              November 2021
              1493 pages
              ISBN:9781450384421
              DOI:10.1145/3458817
              Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]

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              Published: 13 November 2021

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              Author Tags

              1. all-electron
              2. biological systems
              3. many-core processor
              4. quantum mechanics
              5. scalability

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              View all
              • (2023)OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resourcesFrontiers in Chemistry10.3389/fchem.2023.115689111Online publication date: 26-May-2023
              • (2023)Scalability and efficiency challenges for the exascale supercomputing system: practice of a parallel supporting environment on the Sunway exascale prototype system面对E级超算系统的可扩展性和效率挑战: 神威E级原型系统并行支撑环境的实践Frontiers of Information Technology & Electronic Engineering10.1631/FITEE.220041224:1(41-58)Online publication date: 23-Jan-2023
              • (2023)Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale SupercomputersProceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis10.1145/3581784.3607085(1-13)Online publication date: 12-Nov-2023

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