| Project/Area Number |
25390158
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Computational science
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| Research Institution | Hosei University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
KANO Satoru S. 法政大学, 情報科学部, 教授 (30107700)
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| Research Collaborator |
ISHIDA Masaya 住友化学, 先端材料開発研究所, 主席研究員
AKINO Nobuhiko 住友化学, 先端材料開発研究所, 上席研究員
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
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| Keywords | 時間依存密度汎関数法 / 実時間実空間 / 大規模並列化 / MPI-OpenMPハイブリッド / MPI通信の隠蔽技術 / 時系列データ処理 / 有機光学材料 / 実用化技術 / MPI通信時のファイルサイズ / 実務計算からのフィードバック / MEMの利用 / MPI-OpenMPハイブリッド並列 / MPI通信の隠蔽 / 高分子有機EL材料 / 高分子有機LED材料 |
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| Outline of Final Research Achievements |
We have developed a highly-parallelized simulation program, which is based on the real-time real-space Time Dependent Density Functional Theory. To maximize its potential, it is expected especially to simulate optical properties in the development of organic materials. The practical instrumentation was done in K-computer and other large scale machines. Started with a well-tested MPI parallel technique on Earth Simulator, we have thoroughly advanced a MPI and OpenMP hybrid technique in the development, and performed the instrumentation and optimization of the code, designed for the architecture of the machine. We have successively demonstrated a 37% improvement in calculation time comparison with the original. Together with technical improvement of the time evolution, the processing of time-series of data and interactive usages with other programs are taken in account. The code is now well-organized in practical use.
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