NDLI: Extremely scalable algorithm for $10^{8}-atom$ quantum material simulation on the full system of the K computer

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Extremely scalable algorithm for $10^{8}-atom$ quantum material simulation on the full system of the K computer

Content Provider	ACM Digital Library
Author	Kumahata, Kiyoshi Minami, Kazuo Shoji, Fumiyoshi Imachi, Hiroto Hoshi, Takeo Miyamoto, Kengo Terai, Masaaki
Abstract	An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with $10^{8}$ 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.
Starting Page	33
Ending Page	40
Page Count	8
ISBN	9781509052226
DOI	10.1109/ScalA.2016.9
Language	English
Publisher	Association for Computing Machinery (ACM)
Publisher Date	2016-11-13
Access Restriction	Subscribed
Subject Keyword	Generalized shifted linear equations Krylov subspace Scalability Ultra-flexible device material Large-scale electronic state calculation Organic semiconductors Condensed organic polymers Parallel algorithms
Content Type	Text
Resource Type	Article

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