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New updating scheme for Quantum Monte Carlo method suitable for the acceleration using hybrid parallelization

Research Project

Project/Area Number 25600156
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Computational science
Research InstitutionJapan Advanced Institute of Science and Technology

Principal Investigator

MAEZONO RYO  北陸先端科学技術大学院大学, 情報科学研究科, 准教授 (40354146)

Project Period (FY) 2013-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2014: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords並列計算 / 電子状態計算 / 高速化 / GPU / モンテカルロ
Outline of Final Research Achievements

We considered a new updating scheme for particle positions appearing in Monte Carlo methods, which is suitable for the GPGPU acceleration. In the particle-by-particle Metropolis updating scheme, we can evaluate whether a proposed update of a particle position was accepted or rejected base on the configuration of other particles at the previous step, though most of the conventional implementation uses those at the present step. By taking the previous step configuration, we can create the considerable number of degrees for further internal parallel processing. We implemented the internal parallel processing using GPGPU further on the conventional MPI implementation, and achieved the reasonable acceleration.

Report

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

    (25 results)

All 2015 2014 2013 Other

All Journal Article (5 results) (of which Peer Reviewed: 5 results,  Open Access: 1 results) Presentation (19 results) (of which Invited: 15 results) Remarks (1 results)

  • [Journal Article] Anomalous non-additive dispersion interactions in systems of three one-dimensional wires2014

    • Author(s)
      A.J. Misquitta, R. Maezono, N.D. Drummond, A.J. Stone, and R.J. Needs
    • Journal Title

      Physical Review B

      Volume: 89 Issue: 4

    • DOI

      10.1103/physrevb.89.045140

    • NAID

      120005447540

    • Related Report
      2014 Annual Research Report 2013 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] ソフト紹介;XCrySDen2014

    • Author(s)
      前園 涼
    • Journal Title

      トラ技Jr.

      Volume: 1月・2月号 Pages: 20-20

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Excitons and biexcitons in symmetric electron-hole bilayers2013

    • Author(s)
      R.Maezono, P. L. Rios, T.Ogawa, and R. J. Needs
    • Journal Title

      Physical Review Letters

      Volume: 110 Issue: 21

    • DOI

      10.1103/physrevlett.110.216407

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study2013

    • Author(s)
      K. Hongo, N.T. Cuong, and R. Maezono
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 34 Issue: 2 Pages: 1081-1086

    • DOI

      10.1021/ct301065f

    • NAID

      120006723466

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] GPGPU for orbital function evaluation with a new updating scheme2013

    • Author(s)
      Yutaka Uejima and R. Maezono
    • Journal Title

      J. Comput. Chem.

      Volume: 34 Issue: 2 Pages: 83-94

    • DOI

      10.1002/jcc.23106

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] Electronic structure calculation using Diffusion Monte Carlo methods2015

    • Author(s)
      Ryo MAEZONO
    • Organizer
      EMN Meeting on Quantum Technology
    • Place of Presentation
      Beijing Xijiao Hotel, Beijing, China.
    • Year and Date
      2015-04-14
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 量子モンテカルロ法とその計算機マテリアルデザイン応用2015

    • Author(s)
      前園涼
    • Organizer
      大阪大学・未来研究イニシアティブ・グループ「計算機ナノマテリアルデザイン新元素戦略」ワークショップ
    • Place of Presentation
      国際高等研究所(京都府木津川市)
    • Year and Date
      2015-03-13
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 第一原理電子状態計算による物質材料シミュレーション2015

    • Author(s)
      前園涼
    • Organizer
      第一原理セミナー
    • Place of Presentation
      旭硝子株式会社中央研究所(神奈川県横浜市)
    • Year and Date
      2015-03-09
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Ab initio electronic structure calculation using Super Computers2015

    • Author(s)
      Ryo MAEZONO
    • Organizer
      Meeting under the aegis of the Royal Society of Chemistry
    • Place of Presentation
      Delhi University,Delhi, India
    • Year and Date
      2015-03-02
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] ナノテク・シミュレーションによる生産向上指針の設計、および、段階的な人材技術移転2015

    • Author(s)
      前園涼
    • Organizer
      産学連携・産産連携のマッチングイベント「北陸メッセに向けて~新しい産学の集い~」
    • Place of Presentation
      ANAクラウンプラザホテル金沢・白鷺の間(石川県金沢市)
    • Year and Date
      2015-02-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Electronic Structure Calculations using Quantum Monte Carlo method2015

    • Author(s)
      Ryo MAEZONO
    • Organizer
      African School on 'Electronic Structure Methods and Applications' (ASESMA-2014)
    • Place of Presentation
      University of Witwatersrand, Johannesburg, South Africa
    • Year and Date
      2015-01-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 電子正孔系に対する密度行列・対分布関数を用いた相図同定2014

    • Author(s)
      前園涼
    • Organizer
      第8回物性科学領域横断研究会
    • Place of Presentation
      大阪大学豊中キャンパスシグマホール(大阪府豊中市)
    • Year and Date
      2014-11-21
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Electronic Structure Calculations using Quantum Monte Carlo method2014

    • Author(s)
      Ryo MAEZONO
    • Organizer
      公益財団法人交流協会平成26年度採択若手研究者交流事業
    • Place of Presentation
      中央研究院/台北、東華大学/花蓮、成功大学/台南、台湾
    • Year and Date
      2014-09-08 – 2014-09-14
    • Related Report
      2014 Annual Research Report
  • [Presentation] ここまで来た電子レベル材料科学シミュレーション2014

    • Author(s)
      前園涼
    • Organizer
      先端技術講演会
    • Place of Presentation
      株式会社デンソー幸田製作所(愛知県額田郡)
    • Year and Date
      2014-07-04
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] ナノ産業応用科学における計算物質科学2014

    • Author(s)
      前園涼
    • Organizer
      第21回化学経営研究会
    • Place of Presentation
      日本化学経営シンクタンク(東京都千代田区)
    • Year and Date
      2014-06-25
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Electronic structure calculations using Massive Parallel Monte Carlo simulation

    • Author(s)
      Ryo MAEZONO
    • Organizer
      Malaysia-Japan Workshop on Advanced Technology for Information and Knowledge
    • Place of Presentation
      Japan Advanced Institute of Science and Technology(石川県能美市)
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 電子正孔系に対する密度行列・対分布関数を用いた相図同定

    • Author(s)
      前園涼
    • Organizer
      文部科学省科学研究費新学術領域「コンピューティクスによる物質デザイン:複合相関と非平衡ダイナミクス」平成25年度第1回研究会
    • Place of Presentation
      東京大学本郷キャンパス武田先端知ビル(東京都文京区)
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Studies of electron-Hole systems using DMC

    • Author(s)
      Ryo MAEZONO
    • Organizer
      Quantum Monte Carlo in the Apuan Alps VIII
    • Place of Presentation
      The Towler Institute (Vallico Sotto, Tuscany, Italy)
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 量子モンテカルロ法電子状態計算を用いた密度行列・対分布関数算定による励起子相、励起子分子相の同定

    • Author(s)
      前園涼、小川哲生、パブロ・ロペス・リオス、リチャード・ニーズ
    • Organizer
      日本物理学会2013年秋季大会
    • Place of Presentation
      徳島大学(徳島県徳島市)
    • Related Report
      2013 Research-status Report
  • [Presentation] 量子モンテカルロ法電子状態計算における超並列計算

    • Author(s)
      前園涼
    • Organizer
      HPCワークショップ金沢2013
    • Place of Presentation
      ホテル日航金沢(石川県金沢市)
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Ohmic contacts on diamond semiconductor devices

    • Author(s)
      Tack A. Uyeda, Ryo Maezono, Isaac Motochi, George O. Amolo, and Nicholas W. Makau
    • Organizer
      XVIIIth International Workshop on Quantum System in Chemistry, Physics and Biology
    • Place of Presentation
      (Paraty (Rio de Janeiro), Brazil)
    • Related Report
      2013 Research-status Report
  • [Presentation] ダイアモンド半導体のオーム性接合電極形成に関する計算科学的研究

    • Author(s)
      前園涼
    • Organizer
      徳山科学技術振興財団H24年度研究成果報告会
    • Place of Presentation
      (株)トクヤマつくば研究所(茨城県つくば市)
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 固体系量子モンテカルロ電子状態計算のAPUを用いた高速化

    • Author(s)
      今村光良、前園涼
    • Organizer
      2014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
      一橋大学一橋講堂(東京都千代田区)
    • Related Report
      2013 Research-status Report
  • [Presentation] 金属ナノワイヤ間の分散力相互作用における特異な非加算性寄与の解明

    • Author(s)
      前園涼
    • Organizer
      文部科学省科学研究費新学術領域「コンピューティクスによる物質デザイン:複合相関と非平衡ダイナミクス」平成25度第2回研究会
    • Place of Presentation
      東京大学本郷キャンパス(東京都文京区)
    • Related Report
      2013 Research-status Report
    • Invited
  • [Remarks] 北陸先端科学技術大学院大学情報科学研究科前園グループホームページ

    • URL

      http://www.jaist.ac.jp/is/labs/maezono-lab/wiki/index.php

    • Related Report
      2013 Research-status Report

URL: 

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

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