Parallel 3-dim fast Fourier transforms with load balancing of the plane waves

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• 作者：Xingyu Gao^a ; ^b ; ^c ; Zeyao Mo^a ; ^b ; ^c ; Jun Fang^b ; ^c ; Haifeng Song^a ; ^b ; ^c ; Han Wang^b ; ^c ; ^{wang_han@iapcm.ac.cn}
• 关键词：First-principles calculation ; Kohn&ndash ; Sham equation ; Plane wave ; FFT ; Load balancing
• 刊名：Computer Physics Communications
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：211
• 期：Complete
• 页码：54-60
• 全文大小：1844 K
• 卷排序：211

文摘

The plane wave method is most widely used for solving the Kohn–Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions’ fast Fourier transform (FFT) is a regular operation and one of the most demanding algorithms in terms of the scalability on a parallel machine. We propose a new partitioning algorithm for the 3-dim FFT grid to accomplish the trade-off between the communication overhead and load balancing of the plane waves. It is shown by qualitative analysis and numerical results that our approach could scale the plane wave first-principles calculations up to more nodes.