HONPAS中混合密度泛函计算的静态并行分布算法
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
摘要：
密度泛函混合计算是计算化学和材料科学中最常用的电子结构理论之一，因为它在计算精度和计算成本之间取得了很好的平衡。最近，我们已经开发了一种新的计划，称为NAO 2GTO实现线性标度（N阶）计算的混合密度泛函。在我们的方案中，最耗时的步骤是计算电子排斥积分（ERI）部分。因此，如何在并行实施中创建这些ERI的均匀分布是一个特别重要的问题。在这里，我们提出了两个静态的可扩展分布式算法的ERI计算。首先，ERI分布在ERI壳对上。其次，ERI分布在ERI外壳四元组上。在两种算法中，ERI的计算是相互独立的，因此通信时间最小化。我们展示了我们的加速结果，以证明这些静态并行分布式算法的性能在合肥的N阶包\textit{ab initio}模拟（HONPAS）。
英文摘要：
Hybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have developed a novel scheme called NAO2GTO to achieve linear scaling (Order-N) calculations for hybrid density-functionals. In our scheme, the most time-consuming step is the calculation of the electron repulsion integrals (ERIs) part. So how to create an even distribution of these ERIs in parallel implementation is an issue of particular importance. Here, we present two static scalable distributed algorithms for the ERIs computation. Firstly, the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs is distributed over ERIs shell quartets. In both algorithms, the calculation of ERIs is independent of each other, so the communication time is minimized. We show our speedup results to demonstrate the performance of these static parallel distributed algorithms in the Hefei Order-N packages for \textit{ab initio} simulations (HONPAS).
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