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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Summary: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 OpenCL implementation for quantum perturbation theory, which can be generalized across various high-performance computing (HPC) systems. Optimal portability is realized through the utilization of a cross-platform unified interface and a collection of performance-portable heterogeneous optimizations. Exceptional scalability is attained by addressing major constraints on memory and communication, employing a locality-enhancing task mapping strategy and a packed hierarchical collective communication scheme. Experiments on two advanced supercomputers demonstrate that our implementation exhibits remarkably performance on various material systems, scaling the system to 200,000 atoms with all-electron precision. This research enables all-electron quantum perturbation simulations on substantially larger molecular scales, with a potentially significant impact on progress in material sciences.
ISSN:2167-4337
DOI:10.1145/3581784.3607085