2008 Fiscal Year Final Research Report
Development of real-space ab-initio calculation based on finite-element method aiming for nano-interface structural optimization.
| Project/Area Number |
19560073
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Materials/Mechanics of materials
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| Research Institution | The University of Tokyo |
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Principal Investigator |
YOSHIKAWA Nobuhiro The University of Tokyo, 生産技術研究所, 教授 (70230696)
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| Co-Investigator(Kenkyū-buntansha) |
SHIIHARA Yoshinori 東京大学, 生産技術研究所, 機関研究員 (90466855)
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| Project Period (FY) |
2007 – 2008
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| Keywords | 第一原理計算 / 実空間法 / 異材界面 / 大規模原子シミュレーション / 並列計算 / スペクトル有限要素法 |
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| Research Abstract |
For the development of a fast ab initio calculation software, the finite-element techniques, especially shape functions and meshing methods, in real-space ab initio calculation have been investigated. Through the investigation, we revealed the following issues : (1) Curving-mesh method maintains the convergence property of the finite-element method even in the 3-dimensional case and proves useful to reduce the number of grid points. (2) Higher-order shape function generated by spectral element method yields sufficiently accurate results with fewer number of grid points compared to lower-order shape function. (3) Quartic serendipity finite-element with curving grid can significantly improve the computational efficiency compared to the quadratic serendipity element with regular grid.
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