2013 Fiscal Year Final Research Report
Ultra-large-scale electronic state calculations based on ab initio theory and mathematical optimization methods
| Project/Area Number |
23540370
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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 |
Condensed matter physics I
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| Research Institution | Tottori University |
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Principal Investigator |
HOSHI Takeo 鳥取大学, 工学(系)研究科(研究院), 准教授 (80272384)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 大規模電子状態計算 / ナノ構造材料 / 超並列計算 / 京コンピュータ |
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| Research Abstract |
Ultra-large-scale electronic state calculations were developed, which is based on the ab initio theory and mathematical optimization methods. Optimization methods, in particular, Krylov-subspace linear-algebraic algorithms were investigated and implemented in the code. In result, massively parallel computations with one-hundred-million atoms were realized on the K computer. Moreover, optimized model (tight-binding-form) theory was obtained from ab initio calculations. Application studies were carried out for localized pi states in amourphous-like conjugated polymers and nano-domain analysis of nano-composite carbon solid.
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