Design of nano-scale electrodes and its applications to electrochemical processing

• Project/Area Number: 21360063
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Production engineering/Processing studies
• Research Institution: Osaka University
• Principal Investigator: GOTO Hidekazu 大阪大学, 大学院・工学研究科, 准教授 (80170463)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥17,680,000 (Direct Cost: ¥13,600,000、Indirect Cost: ¥4,080,000); Fiscal Year 2011: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000); Fiscal Year 2010: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2009: ¥5,980,000 (Direct Cost: ¥4,600,000、Indirect Cost: ¥1,380,000)
• Keywords: 電気化学 / 表面ナノ構造電極 / 共鳴電子状態 / 第一原理シミュレーション / 電子輸送 / 多電子系 / インパルスレスポンス法 / 非直交基底 / 電気化学プロセス / 電子相関エネルギー / 電子輪送 / ガウス関数基底セット / インパルス・レスポンス法 / Direct Energy Minimization法 / 電気分解

Research Abstract

Impulse-response method as for transport calculations and a new calculation method for multi-electron systems in which linear combinations of nonorthogonal Slater determinants are employed are developed for effective and high-accurate first-principles simulations of electrodes and water systems. Both of the methods successively work for essentially exact solutions and a guideline for transport simulations with considering electron-electron interactions is given by the present study.

Research Products

• [Journal Article] Electron-electron correlation energy calculations by superposition of nonorthogonal Slater determinants (2012)
  • Author(s): A. Sasaki, M. Kojo, K. Hirose and H. Goto
  • Journal Title: Curr. Appl. Phys Volume: (in press)
  • Peer Reviewed
• [Journal Article] Real-space finite-difference approach for multi-body systems : path-integral renormalization group method and direct energy minimization method (2011)
  • Author(s): A. Sasaki, M. Kojo, K. Hirose and H. Goto
  • Journal Title: J. Phys.: Condens. Matter Volume: 23
  • Peer Reviewed
• [Journal Article] Electron-electron correlations in square-well quantum dots : direct energy minimization approach (2011)
  • Author(s): H. Goto and K. Hirose
  • Journal Title: J. Nanosci. Nanotechnol. Volume: 11 Pages: 2997-3004
  • Peer Reviewed
• [Journal Article] Real-space finite-difference approach for multi-body systems : path-integral renormalization group method and direct energy minimization method (2011)
  • Author(s): A.Sasaki, M.Kojo, K.Hirose, H.Goto
  • Journal Title: J.Phys. : Condens.Matter Volume: 23 Issue: 43 Pages: 434001-434001
  • DOI: 10.1088/0953-8984/23/43/434001
  • Peer Reviewed
• [Journal Article] Electron-Electron Correlations in Square-Well Quantum Dots : Direct Energy Minimization Approach (2011)
  • Author(s): H.Goto, K.Hirose
  • Journal Title: J.Nanosci.Nanotechnol. Volume: 11 Issue: 4 Pages: 2997-3004
  • DOI: 10.1166/jnn.2011.3924
  • Peer Reviewed
• [Journal Article] Hirose, Electron-Transport Simulations of Finite-Biased Jellium Nanowires by the Impulse-Response Method, J. Comput (2009)
  • Author(s): H. Goto, S. Aiba, T. Suzuki, and K.
  • Journal Title: Theor. Nanosci. Volume: 6 Pages: 2656-2661
  • Peer Reviewed
• [Journal Article] Direct Minimization of Energy Functional for Few-Body Electron Systems (2009)
  • Author(s): H. Goto, T. Yamashiki, S. Saito and K. Hirose
  • Volume: 6
  • Pages: 2576-2582
  • Peer Reviewed
• [Journal Article] Real-Space Calculation Procedures for Electron Transport Properties of Nanostructures-Overbridging Boundary-Matching Method and Impulse-Response Method (2009)
  • Author(s): Tomoya Ono, Kikuji Hirose, and Hidekazu Goto
  • Journal Title: J. Comput. Theor. Nanosci. Volume: 6 Pages: 1789-1807
• [Journal Article] Electron-Transport Simulations of Finite-Biased Jellium Nanowires by the Impulse-Response Method (2009)
  • Author(s): H.Goto, S.Aiba, T.Suzuki, K.Hirose
  • Journal Title: J.Comput. Theor. Nanosci. 6 Pages: 2656-2661
  • Peer Reviewed
• [Journal Article] Direct Minimization of Energy Functional for Few-Body Electron Systems (2009)
  • Author(s): H.Goto, T.Yamashiki, S.Saito K.Hirose
  • Journal Title: J.Comput. Theor. Nanosci. 6 Pages: 2576-2582
  • Peer Reviewed
• [Journal Article] Real-Space Calculation Procedures for Electron Transport Properties of Nanostructures-Overbridging Boundary-Matching Method and Impulse-Response Method (2009)
  • Author(s): Tomoya Ono, Kikuji Hirose, Hidekazu Goto
  • Journal Title: J.Comput. Theor. Nanosci. 6 Pages: 1789-1807
• [Presentation] Electron-electron correlation energy calculations by superposition of non-orthogonal slater determinants(P-2) (2011)
  • Author(s): A. Sasaki K. Hirose and H. Goto
  • Organizer: The 6th Japan-Sweden Workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications(ASOMEA-VI)
  • Place of Presentation: Hotel Arrowle(石川県)
  • Year and Date: 2011-11-24
• [Presentation] Electron-electron correlation energy calculations by superposition of non-orthogonal slater determinants (P-2) (2011)
  • Author(s): A.Sasaki, K.Hirose, H.Goto
  • Organizer: The 6th Japan-Sweden Workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications (ASOMEA-VI)
  • Place of Presentation: Hotel Arrowle(石川県)
  • Year and Date: 2011-11-24
• [Presentation] Essentially Exact Groundstate Energy Calculations by Superposition of Non-Orthogonal Slater Determinants(PII-49) (2011)
  • Author(s): A. Sasaki K. Hirose and H. Goto
  • Organizer: 7th Handai Nanoscience and Nanotechnology International Symposium
  • Place of Presentation: 大阪大学
  • Year and Date: 2011-11-10
• [Presentation] Essentially Exact Groundstate Energy Calculations by Superposition of Non-Orthogonal Slater Determinants (PII-49) (2011)
  • Author(s): A.Sasaki, K.Hirose, H.Goto
  • Organizer: 7th Handai Nanoscience and Nanotechnology International Symposium
  • Place of Presentation: 大阪大学(大阪府)
  • Year and Date: 2011-11-10
• [Presentation] Electron-Electron Correlation Energy Calculations by Superposition of Non-Orthogonal Slater Determinants(P25) (2011)
  • Author(s): A. Sasaki K. Hirose and H. Goto
  • Organizer: Fourth International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: 大阪大学中之島センター
  • Year and Date: 2011-11-01
• [Presentation] Electron-Electron Correlation Energy Calculations by Superposition of Non-Orthogonal Slater Determinants (P25) (2011)
  • Author(s): A.Sasaki, K.Hirose, H.Goto
  • Organizer: Fourth International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: 大阪大学中之島センター(大阪府)
  • Year and Date: 2011-11-01
• [Presentation] 非直交基底による多電子状態計算手法の開発(2P104) (2011)
  • Author(s): 佐々木晃, 広瀬喜久治, 後藤英和
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター
  • Year and Date: 2011-09-21
• [Presentation] 非直交基底による多電子状態計算手法の開発(2P104) (2011)
  • Author(s): 佐々木晃, 広瀬喜久治, 後藤英和
  • Organizer: 分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター(北海道)
  • Year and Date: 2011-09-21
• [Presentation] 非直交基底による多電子状態計算手法の開発(2P24) (2011)
  • Author(s): 佐々木晃, 三長裕, 広瀬喜久治, 後藤英和
  • Organizer: 第14回理論化学討論会
  • Place of Presentation: 岡山大学
  • Year and Date: 2011-05-13
• [Presentation] 非直交基底による多電子状態計算手法の開発(2P24) (2011)
  • Author(s): 佐々木晃, 三長裕, 広瀬喜久治, 後藤英和
  • Organizer: 理論化学討論会
  • Place of Presentation: 岡山大学(岡山県)
  • Year and Date: 2011-05-13
• [Presentation] 非直交基底による電子相関エネルギーの高精度計算手法 (2011)
  • Author(s): 佐々木晃、広瀬喜久治、後藤英和
  • Organizer: 日本物理学会第66回年次大会
  • Place of Presentation: 新潟大学
  • Year and Date: 2011-03-28
• [Presentation] Electron-Electron Interactions in Few-Electron Quantum Dots : Direct Energy Minimization Approach (2010)
  • Author(s): A. Sasaki K. Hirose and H. Goto
  • Organizer: Third International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: Osaka University Nakanoshima Center
  • Year and Date: 2010-11-24
• [Presentation] Electron-Electron Interactions in Few-Electron Quantum Dots : Direct Energy Minimization Approach (2010)
  • Author(s): A.Sasaki, K.Hirose, H.Goto
  • Organizer: Third International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: Osaka University Nakanoshima Center, Osaka, Japan
  • Year and Date: 2010-11-24
• [Presentation] Electronic Structure of Quantum Dots : Direct Energy Minimization Approach (2010)
  • Author(s): A. Sasaki K. Hirose and H. Goto
  • Organizer: nternational Conference on Core Research and Engineering Science of Advanced Materials
  • Place of Presentation: Osaka University Convention Center
  • Year and Date: 2010-06-01
• [Presentation] Electronic Structure of Quantum Dots : Direct Energy Minimization Approach (2010)
  • Author(s): A.Sasaki, K.Hirose, H.Goto
  • Organizer: International Conference on Core Research and Engineering Science of Advanced Materials
  • Place of Presentation: Osaka University Convention Center, Suita, Osaka, Japan
  • Year and Date: 2010-06-01
• [Presentation] Electron transport through nanostructures in magnetic, fields : A practical scheme in the real-space finite-difference Formalism (2009)
  • Author(s): S. Sahara, K. Hirose and H. Goto
  • Organizer: Second International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: Osaka University Nakanoshima Center
  • Year and Date: 2009-11-25
• [Presentation] Electronic structure of quantum dots : Direct energy minimization in the real-space finite-difference scheme (2009)
  • Author(s): H. Goto and K. Hirose
  • Organizer: Second International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: Osaka University Nakanoshima Center
  • Year and Date: 2009-11-25
• [Presentation] Electronic structure of quantum dots : Direct energy minimization in the real-space finite-difference scheme (2009)
  • Author(s): H.Goto, K.Hirose
  • Organizer: Second International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: Osaka University Nakanoshima Center, Osaka, Japan
  • Year and Date: 2009-11-25
• [Presentation] Electron transport through nanostructures in magnetic, fields : A practical scheme in the real-space finite-difference Formalism (2009)
  • Author(s): S.Sahara, K.Hirose, H.Goto
  • Organizer: Second International Symposium on Atomically Controlled Fabrication Technology
  • Place of Presentation: Osaka University Nakanoshima Center, Osaka, Japan
  • Year and Date: 2009-11-25
• [Presentation] Impulse-Response法によるナノ構造体の電子輸送シミュレーションIV (2009)
  • Author(s): 佐原翔太、広瀬喜久治、後藤英和
  • Organizer: 日本物理学会2009年秋季大会
  • Place of Presentation: 熊本大学
  • Year and Date: 2009-09-28
• [Presentation] Impulse-Response法によるナノ構造体の電子輸送シミュレーションIV (2009)
  • Author(s): 佐原翔太、広瀬喜久治、後藤英和
  • Organizer: 日本物理学会2009年秋季大会
  • Place of Presentation: 熊本大学、熊本市
  • Year and Date: 2009-09-28
• [Presentation] Direct Energy Minimization of Few-Body Electron Systems in the Real-Space Finite-Difference Scheme (2009)
  • Author(s): H. Goto and K. Hirose
  • Organizer: 5th Handai Nanoscience and Nanotechnology International Symposium Nano-Advanced Materials Design-From Nano-Structure to Nano-Functionality-
  • Place of Presentation: Osaka University
  • Year and Date: 2009-09-02
• [Presentation] Direct Energy Minimization of Few-Body Electron Systems in the Real-Space Finite-Difference Scheme (2009)
  • Author(s): H.Goto, K.Hirose
  • Organizer: 5th Handai Nanoscience and Nanotechnology International Symposium Nano-Advanced Materials Design-From Nano-Structure to Nano-Functionality-
  • Place of Presentation: Osaka University, Suita, Osaka, Japan
  • Year and Date: 2009-09-02