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One-hundred-nanometer scale device research based on massively parallel electronic state theory

Research Project

Project/Area Number 26400318
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Condensed matter physics I
Research InstitutionTottori University

Principal Investigator

HOSHI TAKEO  鳥取大学, 工学(系)研究科(研究院), 准教授 (80272384)

Research Collaborator IMACHI Hiroto  鳥取大学, 大学院工学研究科
Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2014: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Keywords大規模電子状態計算 / フレキシブルデバイス / 有機高分子集合体 / 超並列計算 / 京コンピュータ / オーダーN法 / 波束ダイナミクス / データ科学 / 100ナノメートル電子状態計算 / 量子電気伝導 / フレキシブルデバイス材料 / 量子波束ダイナミクス / 電子状態計算
Outline of Final Research Achievements

One-hundred-nanometer scale (largest) quantum simulations were realized for organic device materials so as to design ultra-flexible (wearable) devices that plays an essential role in Internet of Things (IoT). As a main result, the transport mechanism of condensed organic polymer was revealed. The simulations were carried out on the full system of the K computer with original massively parallel numerical algorithms. Our activity spread to many fields, such as awards in applied mathematics and supercomputing, industrial use of the developped simulation software ELSES(http://www.elses.jp/).

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (54 results)

All 2017 2016 2015 2014 Other

All Int'l Joint Research (1 results) Journal Article (5 results) (of which Peer Reviewed: 5 results,  Acknowledgement Compliant: 4 results,  Open Access: 3 results) Presentation (44 results) (of which Int'l Joint Research: 9 results,  Invited: 9 results) Remarks (4 results)

  • [Int'l Joint Research] National Taiwan University(Taiwan)

    • Related Report
      2016 Annual Research Report
  • [Journal Article] One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer2016

    • Author(s)
      Hiroto Imachi, Seiya Yokoyama, Takami Kaji, Yukiya Abe, Tomofumi Tada, Takeo Hoshi
    • Journal Title

      AIP Conf. Proc.

      Volume: 1790 Pages: 020010-020010

    • DOI

      10.1063/1.4968636

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Extremely scalable algorithm for 108-atom quantum material simulation on the full system of the K computer2016

    • Author(s)
      Takeo Hoshi, Hiroto Imachi, Kiyoshi Kumahata, Masaaki Terai, Kengo Miyamoto, Kazuo Minami and Fumiyoshi Shoji
    • Journal Title

      Proc. ScalA in SC16

      Volume: 7 Pages: 33-40

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Hybrid Numerical Solvers for Massively Parallel Eigenvalue Computations and Their Benchmark with Electronic Structure Calculations2016

    • Author(s)
      Hiroto Imachi and Takeo Hoshi
    • Journal Title

      Journal of Information Processing

      Volume: 24 Issue: 1 Pages: 164-172

    • DOI

      10.2197/ipsjjip.24.164

    • NAID

      130005119986

    • ISSN
      1882-6652
    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Efficient numerical solver for first-principles transport calculation based on real-space finite-difference method2015

    • Author(s)
      Shigeru Iwase, Takeo Hoshi, Tomoya Ono,
    • Journal Title

      Phys. Rev. E

      Volume: 91 Issue: 6

    • DOI

      10.1103/physreve.91.063305

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer2014

    • Author(s)
      Takeo Hoshi, Tomohiro Sogabe, Takafumi Miyatad, Dongjin Lee, Shao-Liang Zhang, Hiroto Imachi, Yoshifumi Kawai, Yohei Akiyama, Keita Yamazaki, Seiya Yokoyama
    • Journal Title

      PoS

      Volume: 202

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Presentation] Extremely large quantum material simulations with novel linear algebraic algorithms and massively parallel supercomputers2017

    • Author(s)
      Takeo Hoshi
    • Organizer
      The Platform for Advanced Scientific Computing Conference (PASC17)
    • Place of Presentation
      Palazzo dei Congressi, Lugano, Switzerland
    • Year and Date
      2017-06-25
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 有機高分子デバイス材料に対する機械学習型探索2017

    • Author(s)
      星健夫, 井町宏人, 大平健太郎, 福島孝治, Y. M. Tsai, W. Wang
    • Organizer
      日本物理学会年会
    • Place of Presentation
      大阪大学, 大阪
    • Year and Date
      2017-03-17
    • Related Report
      2016 Annual Research Report
  • [Presentation] フラグメント分子軌道法を用いた ペプトイド系の励起子ダイナミクス計算2017

    • Author(s)
      星健夫, 安部友樹也, 大平健太郎, 藤田貴敏, 川田修太郎, 望月祐志
    • Organizer
      日本応用物理学会学術講演会
    • Place of Presentation
      パシフィコ横浜, 横浜
    • Year and Date
      2017-03-14
    • Related Report
      2016 Annual Research Report
  • [Presentation] ペプトイド類のフラグメント分子軌道計算-その32017

    • Author(s)
      川田修太郎, 望月祐志, 袴田 真由, 藤田 貴敏, 星 健夫
    • Organizer
      日本応用物理学会学術講演会
    • Place of Presentation
      パシフィコ横浜, 横浜
    • Year and Date
      2017-03-14
    • Related Report
      2016 Annual Research Report
  • [Presentation] ペプトイド類のフラグメント分子軌道計算-その32017

    • Author(s)
      川田修太郎, 望月祐志, 袴田 真由, 藤田 貴敏, 星 健夫
    • Organizer
      川田修太郎, 望月祐志, 袴田 真由, 藤田 貴敏, 星 健夫
    • Place of Presentation
      パシフィコ横浜, 横浜
    • Year and Date
      2017-03-14
    • Related Report
      2016 Annual Research Report
  • [Presentation] 大規模量子MDとデータ科学による有機デバイス材料研究2017

    • Author(s)
      星健夫
    • Organizer
      情報計算化学生物学会
    • Place of Presentation
      グランフロント大阪, 大阪
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] A machine learning research on organic polymer device material2016

    • Author(s)
      H. Imachi, Y. M. Tsai, T. Hoshi, W. Wang
    • Organizer
      第2回CDMSI(ポスト「京」重点課題(7))シンポジウム ~次世代の産業を支える新機能デバイス・高性能材料の創成~
    • Place of Presentation
      東京大学物性研究所, 柏
    • Year and Date
      2016-12-06
    • Related Report
      2016 Annual Research Report
  • [Presentation] フラグメント分子軌道法を基盤とする励起子ダイナミクス計算2016

    • Author(s)
      星健夫、井町宏人、藤田貴敏、川田修太郎、望月祐志
    • Organizer
      第2回CDMSI(ポスト「京」重点課題(7))シンポジウム ~次世代の産業を支える新機能デバイス・高性能材料の創成~
    • Place of Presentation
      東京大学物性研究所, 柏
    • Year and Date
      2016-12-06
    • Related Report
      2016 Annual Research Report
  • [Presentation] 100nmスケール有機デバイス材料研究と数理2016

    • Author(s)
      星健夫
    • Organizer
      研究会「計算物質科学における時空間アップスケーリングと数理手法」
    • Place of Presentation
      電通大, 東京
    • Year and Date
      2016-11-28
    • Related Report
      2016 Annual Research Report
  • [Presentation] A data scientific research on organic polymer device materials2016

    • Author(s)
      Hiroto Imachi, Yuhsiang M. Tsai, Takeo Hoshi, Weichung Wang
    • Organizer
      The 19th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      National Chiao Tung University, Hsinchu, Taiwan
    • Year and Date
      2016-10-31
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] One-hundred-nanometer-scale electronic state and transport calculations of organic device material on the K computer2016

    • Author(s)
      Takeo Hoshi, Hiroto Imachi
    • Organizer
      The 19th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      National Chiao Tung University, Hsinchu, Taiwan
    • Year and Date
      2016-10-31
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] ペプトイド類のフラグメント分子軌道計算-その22016

    • Author(s)
      川田修太郎, 望月祐志, 袴田 真由, 藤田貴敏, 星健夫
    • Organizer
      応用物理会学術講演会
    • Place of Presentation
      朱鷺メッセ, 新潟
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] 京コンピュータを用いた有機高分子凝集体の100ナノスケール量子伝導シミュレーション2016

    • Author(s)
      井町宏人, 星 健夫
    • Organizer
      応用物理会学術講演会
    • Place of Presentation
      朱鷺メッセ, 新潟
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] 高分子有機半導体の100ナノスケール電子状態計算2016

    • Author(s)
      星 健夫, 井町宏人
    • Organizer
      日本物理学会, 領域7シンポジウム 「有機半導体の柔らかい固体物理に対する計算科学と実験の最前線」
    • Place of Presentation
      金沢大学, 金澤
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] 基盤的超並列計算アルゴルリズムの開発2016

    • Author(s)
      星 健夫, 井町宏人
    • Organizer
      第1回ポスト「京」重点課題(7)研究会 「次世代の産業を支える新機能デバイス・高性能材料の創成」
    • Place of Presentation
      東京大学, 東京
    • Year and Date
      2016-07-21
    • Related Report
      2016 Annual Research Report
  • [Presentation] 100M atom electronic structure calculation of organic device materials on full system of K Computer2016

    • Author(s)
      Takeo Hoshi
    • Organizer
      ISC High Performance 2016
    • Place of Presentation
      Messe Frankfurt, Frankfurt, Germany
    • Year and Date
      2016-06-19
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 100M atom electronic structure calculation of organic device materials on full system of K Computer2016

    • Author(s)
      Takeo Hoshi
    • Organizer
      ISC High Performance 2016
    • Place of Presentation
      フランクフルト:ドイツ
    • Year and Date
      2016-06-19
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 京コンピュータにおける量子シミュレーションを用いた有機デバイス材料研究2016

    • Author(s)
      星 健夫, 井町宏人,梶 貴美,安部 友樹也
    • Organizer
      第21回計算工学講演会
    • Place of Presentation
      新潟コンベンションセンター, 新潟
    • Year and Date
      2016-05-31
    • Related Report
      2016 Annual Research Report
  • [Presentation] 京コンピュータにおける量子シミュレーションを用いた有機デバイス材料研究2016

    • Author(s)
      星 健夫, 井町宏人,梶 貴美,安部 友樹也
    • Organizer
      計算工学講演会
    • Place of Presentation
      新潟コンベンションセンター
    • Year and Date
      2016-05-31
    • Related Report
      2015 Research-status Report
  • [Presentation] Massively parallel electronic structure calculations and transport property of organic materials2016

    • Author(s)
      Takeo Hoshi, Hiroto Imachi, Seiya Yokoyama, Takami Kaji, Yukiya Abe, Tomofumi Tada
    • Organizer
      Computational Chemistry Symposium of 12th International Conference of Computational Methods in Sciences and Engineering
    • Place of Presentation
      アテネ:ギリシャ
    • Year and Date
      2016-03-17
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] ELSES matrix library:新しい疎行列ライブラリと物質科学実問題2016

    • Author(s)
      星 健夫, 井町 宏人
    • Organizer
      日本応用数理学会研究部会連合発表会
    • Place of Presentation
      神戸学院大
    • Year and Date
      2016-03-04
    • Related Report
      2015 Research-status Report
  • [Presentation] エネルギー保存数値解法の大規模物質計算への展開2016

    • Author(s)
      井町 宏人, 宮武 勇登, 星 健夫
    • Organizer
      日本応用数理学会研究部会連合発表会
    • Place of Presentation
      神戸学院大
    • Year and Date
      2016-03-04
    • Related Report
      2015 Research-status Report
  • [Presentation] スーパーコンピュータによる有機材料波束ダイナミクス解析2016

    • Author(s)
      安部友樹也,井町宏人,星 健夫
    • Organizer
      応用物理・物理系学会中国四国支部 合同学術講演会
    • Place of Presentation
      岡山大学, 岡山
    • Related Report
      2016 Annual Research Report
  • [Presentation] HPCI利用研究優秀成果賞受賞講演:有機デバイス材料系の100ナノスケール電子状態計算2016

    • Author(s)
      星 健夫
    • Organizer
      第3回「京」を中核とするHPCIシステム利用研究課題 成果報告会
    • Place of Presentation
      コクヨホール, 東京
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Quantum wave-packet dynamics simulation solvers and their performance on Oakleaf-FX102015

    • Author(s)
      Hiroto Imachi and Takeo Hoshi,
    • Organizer
      21th Advanced Supercomputing Environment (ASE) Seminar
    • Place of Presentation
      東京大学
    • Year and Date
      2015-12-02
    • Related Report
      2015 Research-status Report
  • [Presentation] 「京」コンピュータによるπ共役高分子系の大規模量子電気伝導計算2015

    • Author(s)
      星健夫, 横山 誠也, 井町 宏人, 梶 貴美, 多田 朋史
    • Organizer
      第24回ポリマー材料フォーラム
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2015-11-26
    • Related Report
      2015 Research-status Report
  • [Presentation] 超並列固有値計算のための複合化数理ソルバと電子状態計算におけるベンチマーク2015

    • Author(s)
      井町宏人,星健夫
    • Organizer
      数理構造保存を接点とした数学・HPC・実科学のクロスオーバー
    • Place of Presentation
      電通大
    • Year and Date
      2015-11-24
    • Related Report
      2015 Research-status Report
  • [Presentation] 俯瞰的数理モデリング -数理・超並列計算からものづくりまで-2015

    • Author(s)
      星健夫,井町宏人,横山誠也,梶貴美
    • Organizer
      数理構造保存を接点とした数学・HPC・実科学のクロスオーバー
    • Place of Presentation
      電通大
    • Year and Date
      2015-11-24
    • Related Report
      2015 Research-status Report
  • [Presentation] 大規模量子物質計算に現れる数値解析上の課題2015

    • Author(s)
      井町 宏人, 星健夫
    • Organizer
      京都大学数理解析研究所研究集会「現象解明に向けた数値解析学の新展開」
    • Place of Presentation
      京都大学数理解析研究所
    • Year and Date
      2015-11-18
    • Related Report
      2015 Research-status Report
  • [Presentation] Development of visualization software and large-scale wavepacket dynamics of pi-conjugated polymers2015

    • Author(s)
      Takami Kaji, Seiya Yokoyama, Hiroto Imachi, Takeo Hoshi
    • Organizer
      International Symposium on Present and Future of Material Sciences
    • Place of Presentation
      大阪大学
    • Year and Date
      2015-11-17
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] 高分子上を走る電子の波 ~京スーパーコンピュータで目指す、21世紀のものづくり~2015

    • Author(s)
      星健夫
    • Organizer
      高分子学会主催記者発表
    • Place of Presentation
      高分子学会(東京)
    • Year and Date
      2015-11-16
    • Related Report
      2015 Research-status Report
  • [Presentation] 電子状態計算に現れる積分の高速計算法2015

    • Author(s)
      小橋恒士, 杉原正顯, 星 健夫
    • Organizer
      日本応用数理学会2015年度年会
    • Place of Presentation
      金沢大学
    • Year and Date
      2015-09-09
    • Related Report
      2015 Research-status Report
  • [Presentation] Novel Krylov-subspace solver of generalized shifted linear equations for massively parallel quantum material simulations2015

    • Author(s)
      Takeo Hoshi and Hiroto Imachi
    • Organizer
      The International Congress on Industrial and Applied Mathematics
    • Place of Presentation
      北京:中国
    • Year and Date
      2015-08-10
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Parallel generalized eigenvalue computation with hybrid solvers and their benchmark on supercomputers2015

    • Author(s)
      Imachi and Takeo Hoshi
    • Organizer
      The International Congress on Industrial and Applied Mathematics
    • Place of Presentation
      北京:中国
    • Year and Date
      2015-08-10
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Pythonによる有機高分子波束ダイナミクス可視化ソフトの開発2015

    • Author(s)
      梶貴美, 横山誠也, 井町宏人, 星健夫
    • Organizer
      応用物理中四国支部学術講演会
    • Place of Presentation
      徳島大学
    • Year and Date
      2015-08-01
    • Related Report
      2015 Research-status Report
  • [Presentation] 超大規模超並列電子状態計算を中核とした物理・数理・HPCの融合研究2015

    • Author(s)
      星健夫, 井町宏人
    • Organizer
      JHPCN:学際大規模情報基盤共同利用・共同研究拠点 第7回シンポジウム
    • Place of Presentation
      THE GRAND HALL 品川
    • Year and Date
      2015-07-09
    • Related Report
      2015 Research-status Report
  • [Presentation] Hybrid Numerical Solvers for Eigenvalue Problems and Their Performance Evaluation on Massively Parallel Machines2015

    • Author(s)
      井町宏人, 星健夫
    • Organizer
      第44回 数値解析シンポジウム (NAS2015)
    • Place of Presentation
      ぶどうの丘(山梨県甲州市)
    • Year and Date
      2015-06-08
    • Related Report
      2015 Research-status Report
  • [Presentation] 超並列固有値計算のための複合化数理ソルバと電子状態計算におけるベンチマーク2015

    • Author(s)
      井町宏人, 星健夫
    • Organizer
      HPCS2015: 2015年ハイパフォーマンスコンピューティングと計算科学シンポジウム
    • Place of Presentation
      東京大学
    • Year and Date
      2015-05-19
    • Related Report
      2015 Research-status Report
  • [Presentation] 「京」での1億原子電子状態計算 ~物質科学と数理科学の接点として~2015

    • Author(s)
      星健夫, 井町宏人
    • Organizer
      第3回CMSI人材育成シンポジウム 「応用数理と計算科学の連携Ⅱ」
    • Place of Presentation
      大阪大学
    • Year and Date
      2015-01-15
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Krylov subspace theories and one-hundred-million-atom electronic structure calculations on the K computer2014

    • Author(s)
      Takeo Hoshi, Hiroto Imachi
    • Organizer
      International Symposium on Computics Quantum Simulation and Design (ISC-QSD-2014)
    • Place of Presentation
      University of Tokyo
    • Year and Date
      2014-12-01 – 2014-12-03
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 「京」での100ナノ電子状態計算とその展望2014

    • Author(s)
      星 健夫, 井町宏人
    • Organizer
      物性研究所計算物質科学研究センター 第4回シンポジウム
    • Place of Presentation
      東京大学物性研究所
    • Year and Date
      2014-11-12
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 「京」での 100 ナノ電子状態計算と有機物質系2014

    • Author(s)
      星健夫
    • Organizer
      第2回π造形コロキウム
    • Place of Presentation
      東京工業大学
    • Year and Date
      2014-10-09
    • Related Report
      2014 Research-status Report
  • [Presentation] 超大規模電子状態理論による有機材料シミュレーション2014

    • Author(s)
      星 健夫, 横山誠也
    • Organizer
      日本応用物理学会
    • Place of Presentation
      北海道大学
    • Year and Date
      2014-09-17 – 2014-09-20
    • Related Report
      2014 Research-status Report
  • [Presentation] Pythonによる電子状態計算むけ統合型可視化ソフトの開発2014

    • Author(s)
      横山誠也, 山﨑渓太, 星健夫
    • Organizer
      応用物理学会中国四国支部合同学術講演会
    • Place of Presentation
      香川大学
    • Year and Date
      2014-07-26
    • Related Report
      2014 Research-status Report
  • [Remarks] 研究代表者ホームページ

    • URL

      http://www.damp.tottori-u.ac.jp/~hoshi/

    • Related Report
      2016 Annual Research Report
  • [Remarks] 独自開発大規模電子状態計算コードELSES

    • URL

      http://www.elses.jp/

    • Related Report
      2016 Annual Research Report
  • [Remarks] 研究代表者ウェブページ

    • URL

      http://www.damp.tottori-u.ac.jp/~hoshi/

    • Related Report
      2015 Research-status Report 2014 Research-status Report
  • [Remarks] ELSES(本研究で開発された量子物質(電子状態)計算ソフトウェア)

    • URL

      http://www.elses.jp/

    • Related Report
      2015 Research-status Report

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Published: 2014-04-04   Modified: 2022-02-16  

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