论文标题
HONPAS包中混合密度功能计算的静态并联分布算法
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
论文作者
论文摘要
混合密度功能计算是计算化学和材料科学中使用的最常用的电子结构理论之一，因为其精度和计算成本之间的平衡。最近，我们开发了一种名为NaO2GTO的新型方案，以实现杂交密度功能功能的线性缩放（订单-N）计算。在我们的方案中，最耗时的步骤是计算电子拒绝积分（ERIS）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，我们为ERIS计算提供了两种静态可扩展分布式算法。首先，ERI分布在Eris壳对上。其次，ERI分布在ERIS壳四重奏上。在这两种算法中，ERI的计算彼此独立，因此通信时间被最小化。我们显示了我们的加速结果，以证明这些静态并行分布式算法在Hefei订单-N软件包中的性能\ textit {ab initiO}仿真（HONPAS）。
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).
