Abstract This work presents a dynamic parallel distribution scheme for the Hartree–Fock exchange (HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals (ERIs) calculation is perfectly load-balanced with 2-level master-worker dynamic parallel scheme, the density matrix and the HFX matrix are both stored in the sparse format, the network communication time is minimized via only communicating the index of the batched ERIs and the final sparse matrix form of the HFX matrix. The performance of this dynamic scalable distributed algorithm has been demonstrated by several examples of large scale hybrid density-functional calculations on Tianhe-2 supercomputers, including both molecular and solid states systems with multiple dimensions, and illustrates good scalability.

中文翻译：

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HONPAS 包中混合密度泛函计算的动态并行分布算法

摘要 这项工作提出了一种基于实空间 NAO2GTO 框架的 Hartree-Fock 交换 (HFX) 计算的动态并行分布方案。最耗时的电子斥力积分 (ERI) 计算与 2 级 master-worker 动态并行方案完美负载平衡，密度矩阵和 HFX 矩阵均以稀疏格式存储，网络通信时间通过仅传达批处理 ERI 的索引和 HFX 矩阵的最终稀疏矩阵形式。这种动态可扩展的分布式算法的性能已经在天河二号超级计算机上的几个大规模混合密度泛函计算的例子中得到了证明，包括多维的分子和固态系统，并说明了良好的可扩展性。