Accelerating all-electron ab initio simulation of raman spectra for biological systems-Reference-Cited by-同舟云学术

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

Published:2021-11-13 Issue: Volume: Page:
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Container-title:Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis
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Author:

Shang Honghui¹,Li Fang²,Zhang Yunquan¹,Liu Ying³,Zhang Libo²,Wu Mingchuan¹,Wu Yangjun¹,Wei Di⁴,Cui Huimin¹,Liu Xin⁵,Wang Fei⁴,Ye Yuxi³,Gao Yingxiang³,Ni Shuang⁶,Chen Xin⁵,Chen Dexun⁴

Affiliation:

1. UCAS, Beijing, China

2. National Supercomputer Center in Wuxi, Wuxi, China

3. Chinese Academy of Sciences, Beijing, China

4. Tsinghua University, Beijing, China

5. National Supercomputing Center in Wuxi, Wuxi, China

6. University of Science and Technology of China, Hefei, China

Funder

National Natural Science Foundation of China

State Key Laboratory of Computer Architecture Foundation

Publisher

ACM

Link

https://dl.acm.org/doi/pdf/10.1145/3458817.3476160

Reference34 articles.

1. Ab initio molecular simulations with numeric atom-centered orbitals

2. Lattice dynamics calculations based on density-functional perturbation theory in real space

3. All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT

4. a modular and open-source software project for quantum simulations of materials;Giannozzi Paolo;Journal of Physics: Condensed Matter

5. Ab initiomolecular dynamics for liquid metals

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1. Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale Supercomputers;Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis;2023-11-11

2. OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources;Frontiers in Chemistry;2023-05-26

3. Scalability and efficiency challenges for the exascale supercomputing system: practice of a parallel supporting environment on the Sunway exascale prototype system;Frontiers of Information Technology & Electronic Engineering;2023-01

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