Ultra-large-scale electronic state calculations based on ab initio theory and mathematical optimization methods

基于从头理论和数学优化方法的超大规模电子态计算

• 批准号: 23540370
• 负责人: HOSHI Takeo
• 金额: $ 2.58万
• 依托单位: Tottori University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2013
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23540370/
• 关键词: 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; 超大規模電子状態計算; オーダーN法; ナノ複合カーボン; アモルファス状有機EL高分子固体; 第一原理; 有機EL; 金属ナノワイヤ; 並列アルゴリズム

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.

建立了基于从头算理论和数学优化方法的超大尺度电子态计算方法。优化方法，特别是krylov -子空间线性代数算法的研究和实现的代码。结果，在K计算机上实现了1亿个原子的大规模并行计算。并通过从头计算得到了优化模型（紧约束形式）理论。进行了局域化π态在非晶态共轭聚合物中的应用研究和纳米复合碳固体的纳米畴分析。

项目成果

並列化大規模電子状態計算によるナノ構造シミュレーション

使用并行大规模电子结构计算进行纳米结构模拟

• 发表时间: 2012
• 作者: 星健夫;秋山洋平;大野隆央
• 通讯作者: 大野隆央

Krylov subspace theories and ultra-large-scale electronic state calculations on the K computer

Krylov子空间理论和K计算机上的超大规模电子态计算

• 发表时间: 2013
• 作者: Hiroshi Tochihara;Tetsuroh Shirasawa;Takayuki Suzuki;Toshio Miyamachi;Takashi Kajiwara;Kazuma Yagyu;Shunsuke Yoshizawa;Toshio Takahashi;Satoru Tanaka;Fumio Komori;Peter Krueger;Johannes Pollmann;Takeo Hoshi
• 通讯作者: Takeo Hoshi

Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals

• DOI: 10.1103/physrevb.83.165103
• 发表时间: 2011-01
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: H. Teng;T. Fujiwara;T. Hoshi;T. Sogabe;S.-L. Zhang;S. Yamamoto

Solution of generalized shifted linear systems with complex symmetric matrices

• DOI: 10.1016/j.jcp.2012.04.046
• 发表时间: 2012-07
• 期刊: J. Comput. Phys.
• 作者: T. Sogabe;T. Hoshi;Shaoliang Zhang;T. Fujiwara

Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer

K计算机上的新型线性代数理论和一亿原子量子材料模拟

• 发表时间: 2013
• 作者: Takeo Hoshi;Tomohiro Sogabe;Takafumi Miyata;and Shao-Liang Zhang
• 通讯作者: and Shao-Liang Zhang