Open-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing

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dc.creatorTakami, Toshiya
dc.creatorMaki, Jun
dc.creatorOoba, Jun-ichi
dc.creatorInadomi, Yuichi
dc.creatorHonda, Hiroaki
dc.creatorKobayashi, Taizo
dc.creatorNogita, Rie
dc.creatorAoyagi, Mutsumi
dc.date2007-01-11
dc.date.accessioned2026-07-07T07:39:58Z
dc.date.available2026-07-07T07:39:58Z
dc.descriptionWe present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward "peta-scale computing." After reviewing our results obtained through the grid-enabled version of the fragment molecular orbital method (FMO) on the grid testbed by the Japanese Grid Project, National Research Grid Initiative (NAREGI), we show that FMO is one of the best candidates for peta-scale applications by predicting its effective performance in peta-scale computers. Finally, we introduce our new project constructing a peta-scale application in an open-architecture implementation of FMO in order to realize both goals of highperformance in peta-scale computers and extendibility to multiphysics simulations.
dc.description6 pages, 9 figures, proceedings of the 2nd IEEE/ACM international workshop on high performance computing for nano-science and technology (HPCNano06)
dc.identifierhttps://arxiv.org/abs/cs/0701075
dc.identifierhttp://arxiv.org/abs/cs/0701075
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/121649
dc.subjectDistributed, Parallel, and Cluster Computing
dc.subjectComputational Physics
dc.titleOpen-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing
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