Extremely Scalable Algorithm for 108-atom Quantum Material Simulation on the Full System of the K Computer

T. Hoshi, H. Imachi, Kiyoshi Kumahata, M. Terai, K. Miyamoto, K. Minami, F. Shoji
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引用次数: 9

Abstract

An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 108 atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations ((zB — A)x = b), instead of conventional generalized eigenvalue equations. The method has a highly parallelizable mathematical structure. The benchmark shows an extreme strong scaling and a qualified time-to-solution on the full system of the K computer. The method was demonstrated in a real material research for ultra-flexible (organic) devices, key devices of next-generation Internet-of-Things (IoT) products. The present paper shows that an innovative scalable algorithm for a real research can appear by the co-design among application, algorithm and architecture.
K计算机全系统上108原子量子材料模拟的极可扩展算法
针对108个原子或100纳米尺度材料的量子材料模拟(电子态计算),提出了一种可扩展的线性代数算法。数学基础是广义位移线性方程((zB - A)x = b),而不是传统的广义特征值方程。该方法具有高度并行化的数学结构。在K计算机的整个系统上,基准测试显示了极强的可伸缩性和合格的求解时间。该方法在下一代物联网(IoT)产品关键器件超柔性(有机)器件的实际材料研究中得到了验证。本文表明,应用程序、算法和体系结构之间的协同设计可以产生一种创新的可扩展算法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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