T. Hoshi, H. Imachi, Kiyoshi Kumahata, M. Terai, K. Miyamoto, K. Minami, F. Shoji
{"title":"Extremely Scalable Algorithm for 108-atom Quantum Material Simulation on the Full System of the K Computer","authors":"T. Hoshi, H. Imachi, Kiyoshi Kumahata, M. Terai, K. Miyamoto, K. Minami, F. Shoji","doi":"10.1109/SCALA.2016.9","DOIUrl":null,"url":null,"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.","PeriodicalId":410521,"journal":{"name":"2016 7th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA)","volume":"58 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2016-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"9","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2016 7th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/SCALA.2016.9","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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.