Large-scale DFT simulations with a linear-scaling DFT code Conquest on K-computer
Large-scale DFT simulations with a linear-scaling DFT code Conquest on K-computer
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DOI：
10.15748/jasse.1.87
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发表时间：
2014-01-01
影响因子：
0.5
通讯作者：
Miyazaki, Tsuyoshi
中科院分区：
文献类型：
--
作者：
Arita, Michiaki;Arapan, Sergiu;Miyazaki, Tsuyoshi
为了实现大规模复杂系统的DFT模拟，我们开发了一个线性尺度DFT程序Conquest。在本文中，我们报告的代码在K-计算机上的并行效率，并表明它具有几乎理想的并行效率，即使我们使用超过20万个核心。在这样的大规模并行计算机上使用代码，我们现在已经准备好在百万原子系统上进行实际的DFT研究。通过展示我们目前对Si（001）上三维Ge纳米岛上Ge二聚体成核的研究，我们证明了基于DFT的精确、高效和鲁棒的结构弛豫在复杂纳米结构材料的实际科学研究中是可能的。
In oder to realize the DFT simulations on large-scale complex systems, we have been developing a linear-scaling DFT code Conquest. In this paper, we report the parallel efficiency of the code on K-computer and show that it has almost ideal parallel efficiency even when we use more than 200,000 cores. Using the code on such large-scale parallel computers, we are now ready to do actual DFT study on million-atom systems. By showing our current study on the nucleation of Ge dimers on three-dimensional Ge nano-islands on Si(001), we demonstrate that accurate, efficient and robust structure relaxation based on the DFT is possible in the actual scientific research on complex nano-structured materials.