Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale Supercomputers

Quantum perturbation theory is pivotal in determining the critical physical properties of materials. The first-principles computations of these properties have yielded profound and quantitative insights in diverse domains of chemistry and physics. In this work, we propose a portable and scalable Ope...

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Bibliographic Details

Published in:	International Conference for High Performance Computing, Networking, Storage and Analysis (Online) pp. 1 - 14
Main Authors:	Wu, Zhikun, Wu, Yangjun, Liu, Ying, Shang, Honghui, Gao, Yingxiang, Zhang, Zhongcheng, Zhang, Yuyang, Long, Yingchi, Feng, Xiaobing, Cui, Huimin
Format:	Conference Proceeding
Language:	English
Published:	ACM 11.11.2023
Subjects:	All-electron Atoms Biological systems Computational modeling Heterogeneous many-core supercomputers High performance computing Perturbation methods Perturbation theory Quantum computing Quantum mechanics Scalability
ISSN:	2167-4337
Online Access:	Get full text
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