New sampling method for leptokurtic distributions in QMC calculation

2011 Fiscal Year Final Research Report

• Project/Area Number: 22760061
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Engineering fundamentals
• Research Institution: Japan Advanced Institute of Science and Technology
• Principal Investigator: MAEZONO Ryo 北陸先端科学技術大学院大学, 情報研究科, 准教授 (40354146)
• Project Period (FY): 2010 – 2011
• Keywords: 応用数学 / 確率論 / 計算物理 / 統計数学 / 物性理論

Research Abstract

We implemented an improved sampling method for QMC electronic structure calculations with leptokurtotic behaviour is its sampling distribution. The leptokurtotic property is the origin of the numerical instabilities in variational opitimizations and evaluations of local forces. Some appropriate extended ensamble sampling is proved to give better numerical stability and faster convergence in the variational optimization.

Research Products

• [Journal Article] Structural, electronic, and dynamical properties of Pca21-TiO(2) by first principles (2012)
  • Author(s): M. Abbasnejad, M. R. Mohammadizadeh and R. Maezono
  • Journal Title: Euro physics Letter Volume: 97, 56003 Pages: 1-6
  • Peer Reviewed
• [Journal Article] A benchmark quantum Monte Carlo study of the ground state chromium dimer (2012)
  • Author(s): Kenta Hongo and Ryo Maezono
  • Journal Title: Int. J. Quant. Chem. Volume: 112 Pages: 1243-1255
  • Peer Reviewed
• [Journal Article] Quantum Monte Carlo simulations with RANLUX random number generator (2011)
  • Author(s): Kenta Hongo and Ryo Maezono
  • Journal Title: Progress in NUCLEAR SCIENCE and TECHNOLOGY Volume: Vol.2 Pages: 51-55
  • Peer Reviewed
• [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides (2011)
  • Author(s): Yukiumi Kita, Ryo Maezono, Masanori Tachikawa, Mike D. Towler, and Richard J. Needs
  • Journal Title: J. Chem. Phys. Volume: 135, 54108 Pages: 1-5
  • Peer Reviewed
• [Journal Article] Acceleration of a QM/MM-QMC simulation using GPU (2011)
  • Author(s): Yutaka Uejima, Tomoharu Terashima, Ryo Maezono
  • Journal Title: J. Comput. Chem. Volume: 32 Pages: 2264-2272
  • Peer Reviewed
• [Journal Article] Size dependence of the bulk modulus of semiconductors nanocrystals (2010)
  • Author(s): R. Cherian, C. Gerard, P. Mahadevan, Nguyen Thanh Cuong, and Ryo Maezono
  • Journal Title: Phys. Rev. Volume: B82, 235321 Pages: 1-7
  • Peer Reviewed
• [Journal Article] Optimum and efficient sampling for variational quantum Monte Carlo (2010)
  • Author(s): J. R. Trail and Ryo Maezono
  • Journal Title: J. Chem. Phys. Volume: 133, 174120 Pages: 1-16
  • Peer Reviewed
• [Journal Article] Diamond to beta-tin phase transition in Si within quantum Monte Carlo (2010)
  • Author(s): Ryo Maezono, N. D. Drummond, A. Ma, and R. J. Needs
  • Journal Title: Phys. Rev. Volume: B82, 184108 Pages: 1-7
  • Peer Reviewed
• [Journal Article] Random number generators tested on quantum Monte Carlo simulations (2010)
  • Author(s): Kenta Hongo, Ryo Maezono, Kenich Miura
  • Journal Title: Comput. Chem. Volume: 31 Pages: 2186-2194
• [Presentation] 金属ナノワイヤにおける分散力の非加算性、新学術領域「コンピューティクスによる非平衡・相関科学の開拓」 (2012)
  • Author(s): 前園涼
  • Place of Presentation: 東京大学本郷キャンパス・工学部六号館、東京
  • Year and Date: 2012-03-16
• [Presentation] 固体系の量子モンテカルロシミュレーションのGPGPUによる高速化 (2012)
  • Author(s): 上嶋裕、前園涼
  • Organizer: 第2回計算物質科学イニシアティブ(SMSI)研究会
  • Place of Presentation: 東北大学金属材料研究所、宮城
  • Year and Date: 2012-01-30
• [Presentation] Electron-Hole Bilayer system ; Quantum Monte Carlo study (2012)
  • Author(s): 前園涼
  • Organizer: 文部科学省科学研究費補助金・新学術領域研究「動的相関光科学」、「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」領域合同講演会
  • Place of Presentation: 京都大学化学研究所、京都
  • Year and Date: 2012-01-05
• [Presentation] Non-additivity in metallic tri-wire binding (2011)
  • Author(s): 前園涼
  • Organizer: 3rd Kanazawa U-Jaist joint meeting on computational science
  • Place of Presentation: 北陸先端科学技術大学院大学,石川
  • Year and Date: 2011-12-21
• [Presentation] 量子モンテカルロ法による電子状態計算 (2011)
  • Author(s): 前園涼
  • Organizer: 文部科学省科学研究費補助金・新学術領域研究「動的相関光科学」、「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」領域合同講演会
  • Place of Presentation: 大阪大学豊中キャンパス、大阪
  • Year and Date: 2011-09-26
• [Presentation] Non-additivity in metallic tri-wire binding (2011)
  • Author(s): Ryo Maezono, A. Misquetta, N. D. Drummond, and R. J. Needs
  • Organizer: Graphene Roadmap Consultation Workshop : First-Principles Computational Methodologies for Two-Dimensional, Materials
  • Place of Presentation: Lancaster University, Lancaster, UK
  • Year and Date: 2011-09-14
• [Presentation] 量子モンテカルロ法による電子状態計算 (2011)
  • Author(s): 前園涼
  • Organizer: 文部科学省「革新的ハイパフォーマンス・コンピューティング・インフラ(HPCI)の構築」HPCI戦略分野2「新物質・エネルギー創成」計算物質科学イニシアティブ(CMSI)計算分子科学研究拠点(TCCI)第2回研究会
  • Place of Presentation: 理化学研究所計算科学研究機構(AICS) 6階講堂、神戸
  • Year and Date: 2011-08-11
• [Presentation] 量子モンテカルロ法による電子状態計算 (2011)
  • Author(s): 前園涼
  • Organizer: 理研セミナー
  • Place of Presentation: 理化学研究所大河内記念ホール、埼玉
  • Year and Date: 2011-07-08
• [Presentation] 多成分量子モンテカルロ法を用いた電子正孔系の研究 (2011)
  • Author(s): 前園涼
  • Organizer: 文部科学省科学研究費補助金・新学術領域研究「動的相関光科学」第5回シンポジウム
  • Place of Presentation: 京都大学化学研究所、京都
  • Year and Date: 2011-06-13
• [Presentation] GPUを用いたFMO-QMC計算の高速化 (2011)
  • Author(s): 前園涼
  • Organizer: 物性とアーキテクチャ勉強会
  • Place of Presentation: 東京大学本郷キャンパス・工学部六号館、東京
  • Year and Date: 2011-05-09
• [Presentation] 量子モンテカルロ計算における分布急尖性とサンプリング法の改良 (2011)
  • Author(s): 前園涼、ジョン・トレイル
  • Organizer: 日本物理学会2011年春季大会
  • Place of Presentation: 新潟大学、新潟
  • Year and Date: 2011-03-28
• [Presentation] Binding of chromium dimer studied by QMC (2011)
  • Author(s): Ryo Maezono
  • Organizer: 2nd Kanazawa U.-JAIST joint meeting on computational science
  • Place of Presentation: Kanawzawa Univ., Japan Advanced Institute for Science and Technology,石川
  • Year and Date: 2011-02-14
• [Presentation] Electronic structure calculation using Quantum Monte Carlo technique (2011)
  • Author(s): Ryo Maezono
  • Organizer: JAIST-CNSI Workshop 2011
  • Place of Presentation: California Nan Systems Institute, UCLA, Los Angeles, CA, USA
  • Year and Date: 2011-01-13
• [Presentation] 多成分量子モンテカルロ法を用いた電子正孔系の研究 (2011)
  • Author(s): 前園涼
  • Organizer: 物性研・CMSI・次世代ナノ情報合同研究会
  • Place of Presentation: 東京大学物性研究所、千葉
  • Year and Date: 2011-01-05
• [Presentation] Binding of chromium dimer studied by QMC (2010)
  • Author(s): Ryo Maezono
  • Organizer: PACIFICHEM 2010
  • Place of Presentation: Sheraton Waikiki, Hawaii, USA
  • Year and Date: 2010-12-16
• [Presentation] Quantum Monte Carlo study of the positron binding to alkali metal hydrides (2010)
  • Author(s): Yukiumi Kita, Ryo Maezono and Masanori Tachikawa
  • Organizer: PACIFICHEM 2010
  • Place of Presentation: Sheraton Waikiki, Hawaii, USA
  • Year and Date: 2010-12-15
• [Presentation] GPU利用によるフラグメント分子軌道法QMC計算の高速化 (2010)
  • Author(s): 前園涼
  • Organizer: 物性とアーキテクチャ勉強会
  • Place of Presentation: 東京大学本郷キャンパス・工学部六号館、東京
  • Year and Date: 2010-12-08
• [Presentation] 電子ガス中の1原子問題: DM Cのアプローチ (2010)
  • Author(s): 前園涼
  • Organizer: 新学術領域A03班合同研究会
  • Place of Presentation: 東京大学本郷キャンパス・工学部六号館、東京
  • Year and Date: 2010-11-17
• [Presentation] 多成分量子モンテカルロ法を用いた電子正孔系の研究 (2010)
  • Author(s): 前園涼
  • Organizer: 東北大学電気通信研究所共同プロジェクト
  • Place of Presentation: 東北大学、宮城
  • Year and Date: 2010-11-10
• [Presentation] 量子モンテカルロ計算における分布急尖性とサンプリング法の改良 (2010)
  • Author(s): 前園涼
  • Organizer: 計算物質科学イニシアティブ
  • Place of Presentation: 東京大学本郷キャンパス・工学部六号館、東京
  • Year and Date: 2010-11-01
• [Presentation] Random Number Generators Tested on Quantum Monte Carlo Simulations (2010)
  • Author(s): Kenta Hongo, Ryo MAEZONO, Kenich Miura
  • Organizer: The Joint International Conference of the 7th Supercomputing in Nuclear Application and the 3rd Monte Carlo
  • Place of Presentation: Japan Atomic Energy Agency,東京
  • Year and Date: 2010-10-20
• [Presentation] 拡散モンテカルロ法による銅表面への一酸化炭素の吸着に関する研究 (2010)
  • Author(s): 前園涼、グエン・タン・クン
  • Organizer: 日本物理学会2010年秋季大会
  • Place of Presentation: 大阪府立大・なかもずキャンパス、大阪
  • Year and Date: 2010-09-26
• [Presentation] Acceleration of Quantum Monte Carlo simulation using GPU (2010)
  • Author(s): Tomoharu Terashima, Ryo Maezono
  • Organizer: Psi-k 2010 Conference
  • Place of Presentation: European Psi-k network, Berlin, Germany
  • Year and Date: 2010-09-12
• [Presentation] 量子モンテカルロ法による電子状態計算 (2010)
  • Author(s): 前園涼
  • Organizer: 若手研究者の分野交錯研究推進プログラム
  • Place of Presentation: 国際高等研究所、京都
  • Year and Date: 2010-09-01
• [Presentation] 多成分量子モンテカルロ法を用いた電子正孔系の研究 (2010)
  • Author(s): 前園涼
  • Organizer: DYCE理論ワークショップ
  • Place of Presentation: 大阪大学豊中キャンパス(理学部H701室)、大阪
  • Year and Date: 2010-08-09
• [Presentation] Recent studies about bindings by QMC(I)(Cr-dimer and Si-cluster). 2. Recent studies about bindings by QMC(II).(DNA stacking, and Cu-surface) (2010)
  • Author(s): Ryo Maezono
  • Organizer: Quantum Monte Carlo study group meeting
  • Place of Presentation: Academia SINICA, Taiwan
  • Year and Date: 2010-08-04
• [Presentation] Weak interactions treated by DMC (2010)
  • Author(s): Ryo Maezono
  • Organizer: Quantum Monte Carlo in the Apuan Alps VI
  • Place of Presentation: The Towler Insitute, Tuscany, Italy
  • Year and Date: 2010-07-29
• [Presentation] アルカリ金属水素化物への陽電子吸着に関する理論的研究 (2010)
  • Author(s): 北幸海、前園涼、立川仁典
  • Organizer: 第13回理論化学討論会
  • Place of Presentation: 北海道大学学術交流会館、北海道
  • Year and Date: 2010-05-23
• [Book] A Quantum Monte Carlo Study of the Ground State Chromium Dimer (2012)
  • Author(s): K. Hongo and R. Maezono
  • Total Pages: 91-99
  • Publisher: American Chemical Society
• [Book] 量子モンテカルロ法 (2011)
  • Author(s): 前園涼
  • Total Pages: 49-65