Technical Papers Archive

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

Authors: Zhikun Wu, Yangjun Wu, and Ying Liu (Institute of Computing Technology, Chinese Academy of Sciences); Honghui Shang (University of Science and Technology of China); Yingxiang Gao (National Supercomputer Center in Tianjin); Zhongcheng Zhang and Yuyang Zhang (Institute of Computing Technology, Chinese Academy of Sciences); Yingchi Long (Institute of Computing Technology, Chinese Academy of Sciences; Harbin Institute of Technology); and Xiaobing Feng and Huiming Cui (Institute of Computing Technology, Chinese Academy of Sciences)

Abstract: 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-enhanced task mapping strategy and a packed hierarchical collective communication scheme. Experiments on two advanced supercomputers demonstrate that the quantum perturbation calculation 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.




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