2012 Fiscal Year Final Research Report
Development of Parallel Algorithm for Highly Accurate QuantumChemistry Calculations
| Project/Area Number |
23700037
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Software
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| Research Institution | Institute for Molecular Science (2012)
Kobe University (2011) |
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Principal Investigator |
ISHIMURA Kazuya 分子科学研究所, 理論・計算分子科学研究領域, 特任研究員 (80390681)
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| Project Period (FY) |
2011 – 2012
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| Keywords | 並列処理 / 分散処理 / 量子化学 / スーパーコンピュータ / 電子状態計算 |
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| Research Abstract |
I developed and implemented a parallel algorithm of high-accuracy quantum chemistry calculations for nano-sized molecules which efficiently works on supercomputers such as the K computer, and calculated interaction energies of carbon materials. The algorithm shows high performance of computation and parallelization on more than 20000 nodes because of equal distributions of computation and data, a small amount of communication data, and efficient matrix operations with the BLAS library.
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