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Development and implementation of algorithms for massively parallel quantum chemistry calculations

Research Project

Project/Area Number 25730079
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field High performance computing
Research InstitutionInstitute for Molecular Science

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)

Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2015: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2014: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2013: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Keywords量子化学 / スーパーコンピュータ / 並列計算 / 計算化学 / 巨大分子系 / オープンソースライセンス / 電子状態 / 計算科学
Outline of Final Research Achievements

Algorithms for massively parallel quantum chemistry calculations were developed and implemented, and the developed program SMASH was released under the open source (Apache 2.0) license. It shows high parallel efficiency and CPU performance on 100,000 CPU cores of the K Computer. It is practical to calculate electronic structures and geometries of large molecules with relatively high accuracy. Frequently used routines such as one- and two-electron integral calculations are modularized to reuse easily. As applications, the structures of nano-sized gold clusters were calculated accurately, and the activation energy calculation of a chemical reaction using first-principle molecular dynamics was performed by combining with another program.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (21 results)

All 2016 2015 2014 2013 Other

All Journal Article (5 results) (of which Peer Reviewed: 5 results,  Acknowledgement Compliant: 4 results,  Open Access: 1 results) Presentation (15 results) (of which Int'l Joint Research: 1 results) Remarks (1 results)

  • [Journal Article] On the hierarchical parallelization of ab initio simulations2016

    • Author(s)
      Sergi Ruiz-Barragan, Kazuya Ishimura, Motoyuki Shiga
    • Journal Title

      Chemical Physics Letters

      Volume: 646 Pages: 130-135

    • DOI

      10.1016/j.cplett.2016.01.017

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Development of massively parallel quantum chemistry program SMASH2015

    • Author(s)
      Kazuya Ishimura
    • Journal Title

      AIP Conference Proceedings

      Volume: 1702 Pages: 090053-090053

    • DOI

      10.1063/1.4938861

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Quantum Mechanical Molecular Interactions for Calculating Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach2015

    • Author(s)
      J.Hasegawa, K.Yanai, K.Ishimura
    • Journal Title

      ChemPhysChem

      Volume: 16 Issue: 2 Pages: 305-311

    • DOI

      10.1002/cphc.201402635

    • NAID

      120005567735

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Program Package of Photoinduced Electron Dynamics: GCEED (Grid-based Coupled Electron and Electromagnetic field Dynamics)2015

    • Author(s)
      Masashi Noda, Kazuya Ishimura, Katsuyuki Nobusada
    • Journal Title

      JPS Conference Proceedings

      Volume: 5 Pages: 011010-011010

    • DOI

      10.7566/jpscp.5.011010

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Massively-parallel electron dynamics calculations in real-time and real-space: Toward applications to nanostructures of more than ten-nanometers in size2014

    • Author(s)
      M. Noda, K. Ishimura, K.Nobusada, K. Yabana, T. Boku
    • Journal Title

      J. Comput. Phys.

      Volume: 265 Pages: 145-155

    • DOI

      10.1016/j.jcp.2014.02.006

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] 量子化学計算オープンソースソフトウェアSMASHの開発と公開2016

    • Author(s)
      石村和也
    • Organizer
      計算分子科学研究拠点 第6回研究会
    • Place of Presentation
      分子科学研究所(愛知県岡崎市)
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
  • [Presentation] ナノサイズ分子の新規構造及び機能の探索2015

    • Author(s)
      石村和也
    • Organizer
      第6回CMSI研究会
    • Place of Presentation
      東京大学(東京都文京区)
    • Year and Date
      2015-12-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] 超並列量子化学計算プログラムSMASH2015

    • Author(s)
      石村和也
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学(東京都目黒区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of Massively Parallel Program for Quantum Chemistry Calculations SMASH2015

    • Author(s)
      Kazuya Ishimura
    • Organizer
      15th International Congress of Quantum Chemistry
    • Place of Presentation
      Tsinghua University(Beijing, China)
    • Year and Date
      2015-06-08
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 大規模並列量子化学計算プログラムSMASHの開発と公開2015

    • Author(s)
      石村和也
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学(大阪府豊中市)
    • Year and Date
      2015-05-20
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of Massively Parallel Quantum Chemistry Program SMASH2015

    • Author(s)
      Kazuya Ishimura
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering (ICCMSE) 2015
    • Place of Presentation
      Metropolitan Hotel Athens, Greece
    • Year and Date
      2015-03-20 – 2015-03-23
    • Related Report
      2014 Research-status Report
  • [Presentation] 超並列量子化学計算プログラムSMASHの開発・公開及び応用計算2015

    • Author(s)
      石村和也
    • Organizer
      第4回計算分子科学研究拠点(TCCI)産学連携シンポジウム
    • Place of Presentation
      東京大学(東京都文京区)
    • Year and Date
      2015-01-23
    • Related Report
      2014 Research-status Report
  • [Presentation] ナノサイズ分子の新規構造及び機能の探索 -大規模並列計算プログラムの効率的な開発と公開-2014

    • Author(s)
      石村和也
    • Organizer
      第5回計算物質科学イニシアティブ(CMSI)研究会
    • Place of Presentation
      東北大学(宮城県仙台市)
    • Year and Date
      2014-12-08 – 2014-12-10
    • Related Report
      2014 Research-status Report
  • [Presentation] ナノサイズ分子の構造最適化超並列計算プログラム開発2014

    • Author(s)
      石村和也
    • Organizer
      第8回分子科学討論会2014
    • Place of Presentation
      広島大学(広島県東広島市)
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Research-status Report
  • [Presentation] 巨大分子の構造最適化並列計算プログラム開発2014

    • Author(s)
      石村和也
    • Organizer
      第17回理論化学討論会
    • Place of Presentation
      名古屋大学(愛知県名古屋市)
    • Year and Date
      2014-05-22 – 2014-05-24
    • Related Report
      2014 Research-status Report
  • [Presentation] A new quantum chemistry program on K computer2014

    • Author(s)
      Kazuya Ishimura
    • Organizer
      第7回ビヨンド・シミュレーション・フォーラム~スーパーコンピューティング~
    • Place of Presentation
      豊橋科学技術大学(愛知県)
    • Related Report
      2013 Research-status Report
  • [Presentation] 超並列量子化学計算プログラムの開発2014

    • Author(s)
      石村和也
    • Organizer
      元素戦略プロジェクト・大型研究施設連携シンポジウム2014~大型研究施設を利用した物質・材料研究の課題共有と共創~
    • Place of Presentation
      東京大学物性研究所(千葉県)
    • Related Report
      2013 Research-status Report
  • [Presentation] 超並列量子化学計算プログラムの開発2013

    • Author(s)
      石村和也
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡市健康づくりサポートセンター(福岡県)
    • Related Report
      2013 Research-status Report
  • [Presentation] Massively Parallel Program for Quantum Chemistry Calculations2013

    • Author(s)
      Kazuya Ishimura
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      東大寺総合文化センター(奈良県)
    • Related Report
      2013 Research-status Report
  • [Presentation] ナノサイズ分子の新規構造及び機能の探索 -大規模並列計算プログラムの効率的な開発-2013

    • Author(s)
      石村和也
    • Organizer
      第4回CMSI研究会
    • Place of Presentation
      東京大学物性研究所(千葉県)
    • Related Report
      2013 Research-status Report
  • [Remarks] 大規模並列量子化学計算プログラムSMASH公開サイト

    • URL

      http://smash-qc.sourceforge.net/

    • Related Report
      2015 Annual Research Report 2014 Research-status Report

URL: 

Published: 2014-07-25   Modified: 2019-07-29  

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