Design and development of a new functional molecular device by means of a state-of-the-art computat i ona l technique

• Project/Area Number: 21340115
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Atomic/Molecular/Quantum electronics
• Research Institution: Yokohama National University
• Principal Investigator: OHNO KAORU 横浜国立大学, 大学院・工学研究院, 教授 (40185343)
• Co-Investigator(Kenkyū-buntansha): RAEBIGER Hannes 横浜国立大学, 大学院・工学研究院, 助教 (20531403) ; NOGUCHI Yoshifumi 東京大学, 物性研究所, 助教 (60450293) ; ISHII Soh 横浜国立大学, 大学院・工学研究院, 特別研究教員 (90377094)
• Project Period (FY): 2009 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥19,240,000 (Direct Cost: ¥14,800,000、Indirect Cost: ¥4,440,000); Fiscal Year 2012: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000); Fiscal Year 2011: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000); Fiscal Year 2010: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000); Fiscal Year 2009: ¥8,060,000 (Direct Cost: ¥6,200,000、Indirect Cost: ¥1,860,000)
• Keywords: 原子 / 分子 / 分子素子 / 光捕集デンドリマー / GW + T-matrix計算 / 時間依存密度汎関数理論 / フタロシアニン / 光電気エネルギー変換 / ナノチューブ / フラーレン / 電子励起化学反応 / GW+T-matrix計算 / 光触媒

Research Abstract

By means of a TDDFT dynamics simulation, we have clarified that a molecular heterojunction of aπ一conjugated dendrimer, composed of oligo-phenylenevinylene antenna and Zn-phthalocyanine core, and a C_60 molecule exhibits light-harvesting charge separation behavior. We have also studied the relationship between geometrical and electronic structures of 1D peanut-shaped fullerene polymers, shown the spontaneous encapsulation of linear molecules into carbon nanotubes, and performed simulations of chemical reactions and calculations of photoabsorption spectra.

Research Products

• [Journal Article] Sensitive electron capture decay rate of 7Be encapsulated in carbon nantubes:A density fimctional study (2013)
  • Author(s): Shota Ono, Riichi Kuwahar, Tsuguo Morisato, and Kaoru Ohno
  • Journal Title: Chem. Phys Lett Volume: 561-562 Pages: 137-141
  • Peer Reviewed
• [Journal Article] Sensitive electron capture decay rate of 7Be encapsulated in carbon nanotubes: A density functional study (2013)
  • Author(s): Shota Ono
  • Journal Title: Chemical Physics Letters Volume: 561-562 Pages: 137-141
  • DOI: 10.1016/j.cplett.2013.01.054
  • Peer Reviewed
• [Journal Article] Effect of nickel dimer on the dissociation dynamics of hydrogen molecule (2013)
  • Author(s): Ryoji Sahara
  • Journal Title: RSC Advances Volume: 印刷中
  • Peer Reviewed
• [Journal Article] A GW+Bethe-Salpeter calculation on photoabsorption spectra of(CdSe)_3 and(CdSe)_6 clusters (2012)
  • Author(s): Y.Noguchi,O. Sugino, M. Nagaoka, S. Ishii, and K. Ohno
  • Journal Title: J. Chem. Phys Volume: 137 Pages: 0243061-5
  • Peer Reviewed
• [Journal Article] 6員環の幾何学的構造に依存する1次元ピーナッツ型フラーレンポリマーの電子状態 (2012)
  • Author(s): 野田祐輔、大野かおる
  • Journal Title: ナノ学会会報(受賞記事) Volume: Vol.11(1) Pages: 21-25
  • NAID: 40019516367
• [Journal Article] A GW+Bethe-Salpeter calculation on photoabsorption spectra of (CdSe)3 and (CdSe)6 clusters (2012)
  • Author(s): Yoshifumi Noguchi
  • Journal Title: Journal of Chemical Physics Volume: 137 Issue: 2
  • DOI: 10.1063/1.4732123
  • Peer Reviewed
• [Journal Article] Multiple exchange interactions induced by Jahn-Teller distortions in dilute magnetic semiconductors (2011)
  • Author(s): Raebiger Hannes and Takeshi Fujita
  • Journal Title: Phys. Rev Volume: B 84 Pages: 172406-172406
  • Peer Reviewed
• [Journal Article] Metallic and non-metallic properties of one-dimensional peanut-shaped fullerene polymers (2011)
  • Author(s): Y.Noda and K. Ohno
  • Journal Title: Synthetic Metals Volume: 161 Pages: 1546-1551
  • Peer Reviewed
• [Journal Article] Encapsulation of Carbon Chain Molecules in Single-walled Carbon Nanotubes (2011)
  • Author(s): R.Kuwahara, Y Kudo, T. Morisato, and K. Ohno
  • Journal Title: J. Phys. Chem Volume: A115 Pages: 5147-5156
  • Peer Reviewed
• [Journal Article] Encapsulation of Carbon Chain Molecules in Single-Walled Carbon Nanotubes (2011)
  • Author(s): Riichi Kuwahara, Yohei Kudo, Tsuguo Morisato, Kaoru Ohno
  • Journal Title: Journal of Physical Chemistry A Volume: 115 Issue: 20 Pages: 5147-5156
  • DOI: 10.1021/jp109308w
  • Peer Reviewed
• [Journal Article] Metallic and non-metallic properties of one-dimensional peanut-shaped fullerene polymers (2011)
  • Author(s): Yusuke Noda, Kaoru Ohno
  • Journal Title: Synethetic Metals Volume: 161 Issue: 15-16 Pages: 1546-1551
  • DOI: 10.1016/j.synthmet.2011.05.012
  • Peer Reviewed
• [Journal Article] Theory of defect complexes in insulators (2010)
  • Author(s): Hannes Raebiger
  • Journal Title: Phys. Rev Volume: B82 Pages: 73104-73104
  • Peer Reviewed
• [Journal Article] All-Electron GW Calculations of Silicon, Diamond, and Silicon Carbide (2010)
  • Author(s): S. Ishii, S. Iwata, and K. Ohno
  • Journal Title: Mater. Trans Volume: 51(12) Pages: 2150-2156
  • NAID: 10027471372
  • Peer Reviewed
• [Journal Article] Atomistic nucleation and growth mechanism for single-wall carbon nanotubes on catalytic nanopartile (2010)
  • Author(s): J.-T. Wang, C. Chen, K. Ohno, E. Wang, X.-L.Chen, D.-S. Wang, H. Mizuseki, and Y Kawazoe
  • Journal Title: Nanotechnology 21 Volume: 115602 Pages: 1-5
  • Peer Reviewed
• [Journal Article] Charge separation dynamics at molecular heterojunction of C_60 and zinc phthalocyanine (2010)
  • Author(s): Y.Kodama and K. Ohno
  • Journal Title: Appl. Phys Volume: Lett.96 034101 Pages: 1-3
  • Peer Reviewed
• [Journal Article] All-electron first-principles GW+Bethe-Salpeter calculation for optical absorption spectra of sodium clusters (2010)
  • Author(s): Yoshifumi Noguchi , Kaoru Ohno
  • Journal Title: Physical Review A Volume: 81 Pages: 45201-45214
  • Peer Reviewed
• [Journal Article] All-Electron GW Calculations of Silicon, Diamond, and Silicon Carbide (2010)
  • Author(s): Soh Ishii, Shohei Iwata, Kaoru Ohno
  • Journal Title: Materials Transactions Volume: 51 Pages: 2150-2156
  • NAID: 10027471372
  • Peer Reviewed
• [Journal Article] Cluster size dependence of double ionization energy spectra of spin-polarized aluminum and sodium clusters : All-electronspin-polarized GW+T-matrix method (2010)
  • Author(s): Yoshifumi Noguchi , Kaoru Ohno
  • Journal Title: Physical Review B Volume: 81 Pages: 165411-165419
  • Peer Reviewed
• [Journal Article] Charge separation dynamics at molecular heterojunction of C_<60> and zinc phthalocyanine (2010)
  • Author(s): Yasunobu Kodama, Kaoru Ohno
  • Journal Title: Appl.Phys.Lett. 96
  • Peer Reviewed
• [Journal Article] Atomistic nucleation and growth mechanism for single-wall carbon nanotubes on catalytic nanopartile (2010)
  • Author(s): Jian-Tao Wang, Changfeng Chen, Kaoru Ohno, Enge Wang, Xiao-Long Chen, Ding-Sheng Wang, Hiroshi Mizuseki, Yoshifuki Kawazoe
  • Journal Title: Nanotechnolgy 21
  • Peer Reviewed
• [Journal Article] Cluster size dependence of double ionization energy spectra of spin-polarized aluminum and sodium clusters : All-electron spin-polarized GW+ T-matrix method (2010)
  • Author(s): Yoshifumi Noguchi, Kaoru Ohno, Igor Solovyev, Taizo Sasaki
  • Journal Title: Physical Review B 81
  • Peer Reviewed
• [Journal Article] Dynamics simulation of a π-conjugated lightharvesting dendrimer II:phenylene-based dendrimer(phDG2) (2009)
  • Author(s): Y.Kodama, S. Ishii, and K. Ohno
  • Journal Title: J. Phys:Condens. Matter 21 Volume: 064217 Pages: 1-6
  • Peer Reviewed
• [Journal Article] Linear and Nonlinear Elastic Behaviors of Star Polymers (2009)
  • Author(s): S. Masatsuji, N Nakagawa, and K. Ohno
  • Journal Title: Macromolecules Volume: 42(8) Pages: 3170-3178
  • Peer Reviewed
• [Journal Article] A Lattice Gas Model with Tetrahedral 4-Body Interaction of FePt Alloy Clusters (2009)
  • Author(s): S. Masatsuji, Y Misumi, S. Ishii, and K. Ohno
  • Journal Title: Journal of the Japanese InstitUte of Metals 73 Volume: (in Japanese) Pages: 550-554
  • NAID: 10025156737
  • Peer Reviewed
• [Journal Article] π共役デンドリマーの電子ダイナミクス計算 (2009)
  • Author(s): 見玉泰伸、大野かおる
  • Journal Title: ナノ学会会報(受賞記事) Volume: Vol.8(1) Pages: 15-21
  • NAID: 40016914362
• [Journal Article] Dynamics simulation of a π-conjugated light-harvesting dendrimer II : phenylene-based dendrimer(phDG2) (2009)
  • Author(s): Yasunobu Kodama, Soh Ishii, Kaoru Ohno
  • Journal Title: J.Phys.: Condens.Matter 21
  • Peer Reviewed
• [Journal Article] Linear and Nonlinear Elastic Behaviors of Star Polymers (2009)
  • Author(s): Satoru.Masatsuji, Natsuko Nakagawa, Kaoru Ohno
  • Journal Title: Macromolecules 42 Pages: 3170-3178
  • Peer Reviewed
• [Journal Article] A Lattice Gas Model with Tetrahedral 4-Body Interaction of FePt Alloy Clusters (2009)
  • Author(s): Satoru Masatsuji, Yuji Misumi, Soh Ishii, Kaoru Ohno
  • Journal Title: Journal of the Japanese Institute of Metals 73 Pages: 550-554
  • NAID: 10025156737
  • Peer Reviewed
• [Journal Article] π共役デンドリマーの電子ダイナミクス計算 (2009)
  • Author(s): 兒玉泰伸, 大野かおる
  • Journal Title: ナノ学会会報(The Bulletin of the Nano Science and Technology) 8 Pages: 15-21
  • NAID: 40016914362
• [Presentation] 孤立8員環欠陥による1次元ピーナッツ型フラーレンポリマーと非平面状グラフェンの傾斜Dirac コーン形成 (2013)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 広島大学
• [Presentation] ステップ型周期ポテンシャルが印加されたグラフェン超格子のゼーベック係数評価 (2013)
  • Author(s): 小野頌太、張明、野田祐輔、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 広島大学
• [Presentation] Linear-dispersive and flat bands near the Fermi level in fused fullerene polymers (2013)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS-WGM
  • Place of Presentation: Taipei, Jan
• [Presentation] Light Harvesting and Charge Separation Dynamics at Molecular Heterojunctions (2013)
  • Author(s): Kaoru Ohno
  • Organizer: Asian Consortium on Computational Materials Science - Working Group Meeting on Computational Design of Materials for Energy Conversion and Storage
  • Place of Presentation: 台北、台湾
  • Invited
• [Presentation] All-electron Mixed Basis Approach as An Accurate First-Principles Method (2012)
  • Author(s): Kaoru Ohno
  • Organizer: KIM-JIM Conference
  • Place of Presentation: Changwon, Korea
  • Year and Date: 2012-10-25
• [Presentation] All-electron Mixed Basis Approach For Accurate First Principles Calculations (2012)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: 東北大学金属材料研究所([Invited Talk])
  • Year and Date: 2012-02-10
• [Presentation] Optical absorption spectra of CdSe clusters by all-electron first-principles GW+Bethe-Salpeter method (2012)
  • Author(s): Yoshifumi Noguchi, Osamu Sugino, Momoko Nagaoka, Soh Ishii, Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2012-02-10
• [Presentation] Development of all-electron mixed-basis ab initio program TOMBO and application for hydrogen storage materials (2012)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, Yoshiyuki Kawazoe
  • Organizer: ACCMS-VO6
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2012-02-10
• [Presentation] Electronic properties of one-dimensional peanut-shaped fullerene polymers with generalized Stone-Wales transformation (2012)
  • Author(s): Yusuke Noda, Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2012-02-10
• [Presentation] カーボンナノ構造に内包されたベリリウム同位元素の半減期減少の可能性 (2012)
  • Author(s): 小野頌太,桑原理一,大野かおる
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 横浜
• [Presentation] Adiabatic and non-adiabatic quantum molecular dynamics approaches to chemical reaction (2012)
  • Author(s): Nu Thi Pham and Kaoru Ohno
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 横浜
• [Presentation] 1次元ピーナッツ型フラーレンポリマーにおけるDiracコーンの計算科学的研究 (2012)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 横浜
• [Presentation] 1次元ピーナッツ型フラーレンポリマーのディラックコーン (2012)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: ナノ学会第10回大会
  • Place of Presentation: 大阪
• [Presentation] 全電子混合基底法プログラムTOMBOの開発と水素貯蔵材料への応用 (2012)
  • Author(s): 佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
  • Organizer: ナノ学会第10回大会
  • Place of Presentation: 大阪
• [Presentation] First-principles molecular dynamics simulations using prallelized TOMBO: 2H + CO yielding HCOOH (2012)
  • Author(s): Mikihiro Ikeoka and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Half-life of the ^7 Be atom encapsulated in carbon nanotubes: A first-principles study (2012)
  • Author(s): Shota Ono, Riichi Kuwahara and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Efficient self-consistent GW program based on the all-electron mixed basis approach (2012)
  • Author(s): Riichi Kuwahara, Yoshifumi Noguchi, and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Carrier concentration-dependent thermoele-ctric properties of titanium dioxide from Boltzmann transport calculations (2012)
  • Author(s): Ming Zang, Kaoru Ohno, and Lei Miao
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Linear-dispersive and flat bands in band structures of one-dimensional peanut-shaped fullerene polymers (2012)
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Monte Carlo Simulations for Real Materials (2012)
  • Author(s): Kaoru Ohno
  • Organizer: 6^<th> Int. Conf. on MultiscaleMaterials Modeling
  • Place of Presentation: Singapore
• [Presentation] First-principles Study of Geometrical and Electronic Structures of Oxygen Vacancies in TiO_2 (2012)
  • Author(s): Ming Zhang, Kaoru Ohno, and Lei Miao
  • Organizer: IUMRS-ICEM2012
  • Place of Presentation: Yokohama
• [Presentation] Adiabatic and non-adiabatic quantum molecular dynamics approaches to chemical reactions (2012)
  • Author(s): Nu Thi Pham and Kaoru Ohno
  • Organizer: IUMRS-ICEM2012
  • Place of Presentation: Yokohama
• [Presentation] A systematic investigation of electron capture decay rate of 7Be encapsulated in carbon nanostructures (2012)
  • Author(s): Shota Ono and Kaoru Ohno
  • Organizer: IUMRS-ICEM
  • Place of Presentation: Yokohama
• [Presentation] Electronic properties of one-dimensional peanut-shaped fullerene polymers with generalized Stone-Wales transformation (2012)
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] Development of all-electron mixed-basis ab initio program TOMBO and application for hydrogen storage materials (2012)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] Optical absorption spectra of CdSe clusters by all-electron first-principles GW+Bethe-Salpeter method (2012)
  • Author(s): Yoshifumi Noguchi, Osamu Sugino, Momoko Nagaoka, Soh Ishii, and Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] All-electron Mixed Basis Approach For Accurate First Principles Calculations (2012)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] Monte Carlo Simulations for Real Materials (2012)
  • Author(s): Kaoru Ohno
  • Organizer: 6th Int. Conf. on Multiscale Materials Modeling, MMM2012
  • Place of Presentation: Singapore
  • Invited
• [Presentation] All-electron Mixed Basis Approach as An Accurate First-Principles Method (2012)
  • Author(s): Kaoru Ohno
  • Organizer: KIM-JIM Symposium (10/25) at 2012 Fall Conference of the Korean Institute of Metals and Materials
  • Place of Presentation: Changwong, Korea
  • Invited
• [Presentation] Linear-dispersive and flat bands in band structures of one-dimensional peanut-shaped fullerene polymers (2012)
  • Author(s): Kaoru Ohno
  • Organizer: The 7th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (ACCMS-VO7)
  • Place of Presentation: 仙台
  • Invited
• [Presentation] 全電子混合基底法による自己無撞着GW計算プログラムの開発 (2011)
  • Author(s): 桑原理一、野口良史、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 富山大学
  • Year and Date: 2011-09-22
• [Presentation] 第一原理計算によるピーナッツ型フラーレンポリマーの電子状態解析 (2011)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 富山大学
  • Year and Date: 2011-09-21
• [Presentation] All-Electron Mixed Basis Approach-DFT and Beyond (2011)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール([Invited Talk])
  • Year and Date: 2011-09-09
• [Presentation] Development of All-Electron Mixed-Basis ab intio Program TOMBO and Application for Developing Hydrogen Storage Materials (2011)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, Yoshiyuki Kawazoe
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール
  • Year and Date: 2011-09-07
• [Presentation] First-Principles Molecular Dynamics Simulations of 2H+CO_2 Yielding HCOOH (2011)
  • Author(s): Mikihiro Ikeoka, Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール
  • Year and Date: 2011-09-07
• [Presentation] First-Principles Calculations of One-Dimensional Peanut-Shaped Fullerene Polymers (2011)
  • Author(s): Yusuke Noda, Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール
  • Year and Date: 2011-09-07
• [Presentation] Monte Carlo Simulation of Rubber Elastici (2011)
  • Author(s): Yuto Toriumi, Kaoru Ohno
  • Organizer: Monte Carlo Simulation of Rubber Elasticity ACCMS6
  • Place of Presentation: シンガポール
  • Year and Date: 2011-09-07
• [Presentation] Tohoku Mixed Basis Orbitals ab initio Program (TOMBO) (2011)
  • Author(s): Ryoji Sahara, Marcel F. Sluiter, Kaoru Ohno, Hiroshi Mizuseki, and Yoshiyuki Kawazoe
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
  • Year and Date: 2011-09-06
• [Presentation] [Short Course II] Tohoku Mixed Basis Orbitals ab initio Program (TOMBO) (2011)
  • Author(s): Ryoji Sahara, Marcel F. Slviter,, Kaoru Ohno, Hiroshi Mizuseki, Yoshiyuki Kawazoe
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール([Invited Lecture])
  • Year and Date: 2011-09-06
• [Presentation] 水素原子と二酸化炭素の全電子混合基底第一原理分子動力学シミュレーション (2011)
  • Author(s): 池岡幹裕、大野かおる
  • Organizer: ナノ学会第9会大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-06-02
• [Presentation] 全電子混合基底法プログラムTOMBOの開発と水素貯蔵材料への応用 (2011)
  • Author(s): 佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
  • Organizer: ナノ学会第9会大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-06-02
• [Presentation] 幾何学的特徴に対するピーナッツ型フラーレンポリマーの電子物性依存性 (2011)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 第21回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市開港記念会館他
• [Presentation] 第一原理計算によるピーナッツ型フラーレンポリマーの電子状態解析 (2011)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 富山
• [Presentation] 全電子混合基底法による自己無撞着GW計算プログラムの開発 (2011)
  • Author(s): 桑原理一、野口良史、大野かおる
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 富山
• [Presentation] 1次元ピーナッツ型フラーレンポリマーの電子状態 (2011)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: ナノ学会第9会大会
  • Place of Presentation: 北海道大学
• [Presentation] 全電子混合基底法プログラムTOMBOの開発と水素貯蔵材料への応用 (2011)
  • Author(s): 佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
  • Organizer: ナノ学会第9回大会
  • Place of Presentation: 北海道大学
• [Presentation] 水素原子と二酸化炭素の全電子混合基底第一原理分子動力学シミュレーション (2011)
  • Author(s): 池岡幹裕、大野かおる
  • Organizer: ナノ学会第9回大会
  • Place of Presentation: 北海道大学
• [Presentation] Monte Carlo Simulation of Rubber Elasticity (2011)
  • Author(s): Yuto Toriumi and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] First Principles Calculations of One- Dimensional Peanut-Shaped Fullerene Polymers (2011)
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] First Principles Molecular Dynamics Simu- lations of 2H + CO_2 Yielding HCOOH (2011)
  • Author(s): Mikihiro Ikeoka and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] Development of All-Electron Mixed-Basis ab intio Program TOMBO and Application for Developing Hydrogen Storage Materials (2011)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] All-Electron Mixed Basis Approach-DFT and Beyond (2011)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] Monte Carlo simulations of a rubber model cross-linked with ideal chains (2010)
  • Author(s): 鳥海優人、大野かおる
  • Organizer: 第20回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市開港記念会館
  • Year and Date: 2010-12-22
• [Presentation] First-Principles Calculations of One-Dimensional Peanut-Shaped Fullerene Polymers (2010)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 第20回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市開港記念会館
  • Year and Date: 2010-12-22
• [Presentation] Electronic states of metallic peanut-shaped fullerene polymers (2010)
  • Author(s): Yusuke Noda , Kaoru Ohno
  • Organizer: The Fifth General Meeting of Asian Consortium of Computational Materials Science(ACCMS)-VO
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2010-12-10
• [Presentation] Asimple rubber model corss-linked with ideal chains (2010)
  • Author(s): Yuto Toriumi , Kaoiu Ohno
  • Organizer: The Fifth General Meeting of Asian Consortium of Computational Materials Science(ACCMS)-VO
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2010-12-10
• [Presentation] Second-order and GW corrections to Hartree-Fuck approximation for atoms : All-electron mixed basis approach (2010)
  • Author(s): Yoichi Tadokoro, Soh Ishii, Yoshifumi Noguchi, Kaoru Ohno
  • Organizer: The Fifth General Meeting of Asian Consortium of Computational Materials Science(ACCMS)-VO
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2010-12-10
• [Presentation] The Jahn-Teller Effect and Peculiar Magnetic Interactions in AIN : Cr (2010)
  • Author(s): Takeshi Fujita , Hannes Raebiger
  • Organizer: The Fifth General Meeting of Asian Consortium of Computational Materials Science(ACCMS)-VO
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2010-12-10
• [Presentation] The relationship of physical and model charges for transition metal atoms in the different coordination octahedral cobalt complexes (2010)
  • Author(s): Shuhei Fukutomi , Hannes Raebiger
  • Organizer: The Fifth General Meeting of Asian Consortium of Computational Materials Science(ACCMS)-VO
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2010-12-10
• [Presentation] Theoretical study of hydrogen storage materials using all-electron mixed-basis program TOMBO (2010)
  • Author(s): Ryoichi Sahara, Hiroshi Mizuseki, Marcel F.Sluiter, Kaoru Ohno, Yoshiyuki Kawazce
  • Organizer: The Fifth General Meeting of Asian Consortium of Computational Materials Science(ACCMS)-VO
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2010-12-10
• [Presentation] 理想鎖を架橋したゴムの粗視化モデルのモンテカルロ・シミュレーション (2010)
  • Author(s): 鳥海優人、大野かおる
  • Organizer: 日本物理学会2010年秋期大会
  • Place of Presentation: 大阪府立大(堺市)
  • Year and Date: 2010-09-26
• [Presentation] 全電子混合基底法による二次摂動計算プログラムの開発と孤立原子への応用 (2010)
  • Author(s): 田所洋一、石井聡、野口良史、大野かおる
  • Organizer: 日本物理学会2010年秋期大会
  • Place of Presentation: 大阪府立大(堺市)
  • Year and Date: 2010-09-26
• [Presentation] 金属性ピーナッツ型フラーレンポリマーの電子状態 (2010)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会2010年秋期大会
  • Place of Presentation: 大阪府立大(堺市)
  • Year and Date: 2010-09-24
• [Presentation] Light-harvesting charge separation dynamics simulation at molecular heterojunction of C_<60> and zinc phthalocyanine-oligophenylenevinylene by means of the time-dependent Density Functional Theory (2010)
  • Author(s): Kaoru Ohno
  • Organizer: Ψ_k Conference 2010
  • Place of Presentation: Berlin(ドィッ)自由大学
  • Year and Date: 2010-09-14
• [Presentation] Binding energy estimation of hydrogen storage materials by all-electron mixed basis program TOMBO (2010)
  • Author(s): Ryoji Sahara, N.S.Venkataramanan, Hiroshi Mizuseki, Marcel Sluiter, KaoruOhno, Yoshiyuki Kawazce
  • Organizer: Ψ_k Conference 2010
  • Place of Presentation: Berlin(ドィッ)自由大学
  • Year and Date: 2010-09-14
• [Presentation] The relevance of the G_0W_0 approximation in terms of the GWT scheme (2010)
  • Author(s): Soh Ishii, Hideaki Maebashi, Yasutami Takada
  • Organizer: Ψ_k Conference 2010
  • Place of Presentation: Berlin(ドィッ)自由大学
  • Year and Date: 2010-09-13
• [Presentation] 金属性ピーナッツ型フラーレンポリマーの電子状態 (2010)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: ナノ学会第8回大会
  • Place of Presentation: 分子研(岡崎市)
  • Year and Date: 2010-05-14
• [Presentation] 理想鎖を架橋したゴムの粗視化モデル (2010)
  • Author(s): 鳥海優人、大野かおる
  • Organizer: ナノ学会第8回大会
  • Place of Presentation: 分子研(岡崎市)
  • Year and Date: 2010-05-13
• [Presentation] 1次元ピーナッツ型フラーレンポリマーの第一原理計算 (2010)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 第20回日本MRS学術シンポジウム
  • Place of Presentation: 横浜
• [Presentation] 実在鎖を架橋したゴムのモデルのモンテカルロ・シミュレーション(Monte Carlo simulations of a rubber model cross-linked with ideal chains) (2010)
  • Author(s): 鳥海優人、大野かおる
  • Organizer: 第20回日本MRS学術シンポジウム
  • Place of Presentation: 横浜
• [Presentation] 全電子混合基底法による二次摂動計算プログラムの開発と孤立原子への応用 (2010)
  • Author(s): 田所洋一、石井聡、野口良史、大野かおる
  • Organizer: 日本物理学会(大阪府立大)
  • Place of Presentation: 大阪府堺市
• [Presentation] 理想鎖を架橋したゴムの粗視化モデルのモンテカルロ・シミュレーション (2010)
  • Author(s): 鳥海優人、大野かおる
  • Organizer: 日本物理学会(大阪府立大)
  • Place of Presentation: 大阪府堺市
• [Presentation] 金属性ピーナッツ型フラーレンポリマーの電子状態 (2010)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会(大阪府立大)
  • Place of Presentation: 大阪府堺市
• [Presentation] 金属性ピーナッツ型フラーレンポリマーの電子状態 (2010)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: ナノ学会第8回大会
  • Place of Presentation: 愛知県岡崎市
• [Presentation] 理想鎖を架橋したゴムの粗視化モデル (2010)
  • Author(s): 鳥海優人、大野かおる
  • Organizer: ナノ学会第8回大会
  • Place of Presentation: 愛知県岡崎市
• [Presentation] 時間依存密度汎関数理論に基づく電子励起ダイナミクスの有効性について (2010)
  • Author(s): 大野かおる、兒玉泰伸
  • Organizer: 日本金属学会
  • Place of Presentation: 筑波大学
• [Presentation] Theoretical study of hydrogen storage materials using all-electron mixed-basis program TOMBO (2010)
  • Author(s): Ryoichi Sahara, Hiroshi Mizuseki, Marcel F. Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: The Fifth General Meeting of ACCMS-VO
  • Place of Presentation: Sendai, Japan
• [Presentation] Second-order and GW corrections to Hartree-Fock approxi-mation for atoms: All-electron mixed basis approach (2010)
  • Author(s): Yoichi Tadokoro, Soh Ishii, Yoshifumi Noguchi, and Kaoru Ohno
  • Organizer: The Fifth General Meeting of ACCMS-VO
  • Place of Presentation: Sendai, Japan
• [Presentation] A simple rubber model corss-linked with ideal chains (2010)
  • Author(s): Yuto Toriumi and Kaoru Ohno
  • Organizer: The Fifth General Meeting of ACCMS-VO
  • Place of Presentation: Sendai, Japan
• [Presentation] Electronic states of metallic peanut-shaped fullerene polymers (2010)
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: The Fifth General Meeting of ACCMS-VO
  • Place of Presentation: Sendai, Japan
• [Presentation] Binding energy estimation of hydrogen storage materials by all-electron mixed basis program TOMBO (2010)
  • Author(s): Ryoji Sahara, N. S. Venkataramanan, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: Ψ_k Conference 2010
  • Place of Presentation: Berlin, 自由大学
• [Presentation] Light-harvesting charge separation dynamics simulation at molecular heterojunction of C_60 and zinc phthalocyanine oligophenylenevinylene by means of the time-dependent density functional theory (2010)
  • Author(s): Kaoru Ohno
  • Organizer: Ψ_k Conference 2010
  • Place of Presentation: Berlin, 自由大学
• [Presentation] First-principles GW+ Bethe-Salpeter calculation of photoabsorption spectra for small CdSe clusters (2010)
  • Author(s): Momoko Nagaoka, Yoshifumi Noguchi, Soh Ishii, and Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization (ACCMS-VO)
  • Place of Presentation: Sendai, Jan
• [Presentation] Development of the all-electron mixed basis Hartree-Fock calculation code satisfying virial theorem (2010)
  • Author(s): Yoichi Tadokoro, Soh Ishii, Yoshifumi Noguchi, and Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization (ACCMS-VO)
  • Place of Presentation: Sendai, Jan
• [Presentation] Encapsulation of Carbon Chains in Single-Walled carbon Nanotubes: A First-Principles Study (2010)
  • Author(s): Riichi Kuwahara, Tsuguo Morisato, and Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization (ACCMS-VO)
  • Place of Presentation: Sendai, Jan
• [Presentation] Theoretical Study on Metal Organic Frameworks by All-Electron Mixed-Basis Program TOMBO (2010)
  • Author(s): Ryoji Sahara, Hisoshi Mizuseki, Kaoru Ohno, Marcel Sluiter, and Yoshiyuki Kawazoe
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization (ACCMS-VO)
  • Place of Presentation: Sendai, Jan
• [Presentation] First-principles GW + Bethe-Salpeter calculation of photoabsorption spectra of Na clusters (2010)
  • Author(s): Yoshifumi Noguchi and Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization (ACCMS-VO)
  • Place of Presentation: Sendai, Jan
• [Presentation] First-principles GW+Bethe-Salpeter calculation of photoabsorption spectra for small CdSe clusters (2010)
  • Author(s): Momoko Nagaoka, Yoshifumi Noguchi, Soh Ishii, Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization(ACCMS-VO)
  • Place of Presentation: Tohoku Univ.
• [Presentation] Encapsulation of Carbon Chains in Single-Walled carbon Nanotubes : A First-Principles Study (2010)
  • Author(s): Riichi Kuwahara, Tsuguo Morisato, Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization(ACCMS-VO)
  • Place of Presentation: Tohoku Univ.
• [Presentation] First-principles GW+Bethe-Salpeter calculation of photoabsorption spectra of Na clusters (2010)
  • Author(s): Yoichi Tadokoro, Soh Ishii, Yoshifumi Noguchi, Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization(ACCMS-VO)
  • Place of Presentation: Tohoku Univ.
• [Presentation] Theoretical Study on Metal Organic Frameworks by All-Electron Mixed-Basis Program TOMBO (2010)
  • Author(s): Ryoji Sahara, Hisoshi Mizuseki, Kaoru Ohno, Marcel Sluiter, Yoshiyuki Kawazoe
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization(ACCMS-VO)
  • Place of Presentation: Tohoku Univ.
• [Presentation] Development of the all-electron mixed basis Hartree-Fock calculation code satisfying virial theorem (2010)
  • Author(s): Yoichi Tadokoro, Soh Ishii, Yoshifumi Noguchi, Kaoru Ohno
  • Organizer: The Fourth General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization(ACCMS-VO)
  • Place of Presentation: Tohoku Univ.
• [Presentation] 時間依存密度汎関数理論に基づく電子励起ダイナミクスの有効性について (2010)
  • Author(s): 大野かおる
  • Organizer: 日本金属学会
  • Place of Presentation: 日本金属学会
• [Presentation] 全電子混合基底法プログラム TOMBO による水素貯蔵材料の結合エネルギー計算 (2009)
  • Author(s): 佐原亮二、亀掛川理、水関博志、Marcel H. F. Sluiter, 大野かおる、川添良幸
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学
• [Presentation] 2高分子の線形・非線形弾性挙動 (2009)
  • Author(s): 政辻悟、中川奈津、大野かおる
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学
• [Presentation] π共役デンドリマーの電子ダイナミクス計算 (2009)
  • Author(s): 兒玉泰伸、石井聡、大野かおる
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学
• [Presentation] C_10H_n@SWCNTの第一原理計算 (2009)
  • Author(s): 桑原理一、森里嗣生、石井聡、大野かおる
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学
• [Presentation] Optical Properties of Small (CdSe)n Clusters by First-Principles GW + Bethe-Salpeter Approach (2009)
  • Author(s): Momoko Nagaoka, Yoshifumi Noguchi, Soh Ishii, and Kaoru Ohno
  • Organizer: International Symposium of Electronic Structure Calculations-Theory, Correlated and Large Scale Systems and Numerical Methods
  • Place of Presentation: Univ. of Tokyo
• [Presentation] First-Principles Analysis of Photoabsorption Spectra of (CdSe)_34 Clusters in Pearl-Necklace Geometry (2009)
  • Author(s): Momoko Nagaoka, Yoshifumi Noguchi, Soh Ishii, and Kaoru Ohno
  • Organizer: The 5^<th> Conference of Asian Consortium on Computational Materials Science (ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Binding Energy Estimation of Hydrogen Storage Materials by All-Electron Mixed-Basis Program TOMBO (2009)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno, Marcel Sluiter, and Yoshiyuki Kawazoe
  • Organizer: The 5^<th> Conference of Asian Consortium on Computational Materials Science (ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Development of the All-electron Mixed Basis Hartree-Fock Calculation Code (2009)
  • Author(s): Yoichi Tadokoro, Kaoru Ohno, Soh Ishii,and Yoshifumi Noguchi
  • Organizer: The 5^<th> Conference of Asian Consortium on Computational Materials Science (ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Lattice Monte Carlo method as a powerful tool (2009)
  • Author(s): Kaoru Ohno
  • Organizer: The 5^<th> Conference of Asian Consortium on Computational Mate-rials Science (ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Charge Separation Dynamics at Molecular Heterojunction of C_60 and Zn-Phthalocyanine (2009)
  • Author(s): Kaoru Ohno and Yasunobu Kodama
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science (ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Spin-Polarized all-electron GW + T-Matrix Calculation for Single and Double Quasiparticle Energies of Al Clusters (2009)
  • Author(s): Yoshifumi Noguchi, Kaoru Ohno, Igor Solovyev, and Taizo Sasaki
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science (ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] π共役デンドリマーの電子ダイナミクス計算 (2009)
  • Author(s): 兒玉泰伸、石井聡、大野かおる
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学・武田ホール
• [Presentation] C_<10>H_n@SWCNTの第一原理計算 (2009)
  • Author(s): 桑原理一、森里嗣生、石井聡、大野かおる
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学・武田ホール
• [Presentation] 高分子の線形・非線形弾性挙動 (2009)
  • Author(s): 政辻悟、中川奈都子、大野かおる
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学・武田ホール
• [Presentation] 全電子混合基底法プログラムTOMBOによる水素貯蔵材料の結合エネルギー計算 (2009)
  • Author(s): 佐原亮二、亀掛川理、水関博志、Marcel H.F.Sluiter, 大野かおる、川添良幸
  • Organizer: ナノ学会
  • Place of Presentation: 東京大学・武田ホール
• [Presentation] Charge Separation Dynamics at Molecular Heterojunction of C_<60> and Zn-Phthalocyanine(Invited Talk) (2009)
  • Author(s): Kaoru Ohno, Yasunobu Kodama
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science(ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Lattice Monte Carlo method as a powerful tool(Invited Lecture) (2009)
  • Author(s): 大野かおる
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science(ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Development of the all-electron mixed basis Hartree-Fock calculation code (2009)
  • Author(s): Yoichi Tadokoro, Kaoru Ohno, Soh Ishii, Yoshifumi Noguchi
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science(ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] First-Principles Analysis of Photoabsorption Spectra of (CdSe)_<34> Clusters in Pearl-Necklace Geometry (2009)
  • Author(s): Momoko Nagaoka, Yoshifumi Noguchi, Soh Ishii, Kaoru Ohno
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science(ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Spin-Polarized all-electron GW+T-Matrix Calculation for Single and Double Quasiparticle Energies of Al Clusters (2009)
  • Author(s): Yoshifumi Noguchi, Kaoru Ohno, Igor Solovyev, Taizo Sasaki
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science(ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Binding Energy Estimation of Hydrogen Storage Materials by All-Electr on Mixed-Basis Program TOMBO (2009)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno, Marcel Sluiter, Yoshiyuki Kawazoe
  • Organizer: The Fifth Conference of Asian Consortium on Computational Materials Science(ACCMS5)
  • Place of Presentation: Hanoi
• [Presentation] Optical Properties of Small(CdSe)n Clusters by First-Principles GW+Bethe-Salpeter Approach (2009)
  • Author(s): Momoko Nagaoka
  • Organizer: International Symposium of Electronic Structure Calculations-Theory, Correlated and Large Scale Systems and Numerical Methods-
  • Place of Presentation: Univ.of Tokyo
• [Book] 岩波講座「計算科学」第3巻『計算と物質』第6章「光励起と物質応答の量子論」 (2012)
  • Author(s): 押山淳、天能精一郎、杉野修、大野かおる、今田正俊、高田康民
  • Publisher: 岩波書店
• [Book] 密度汎関数法の発展ーマテリアルデザインへの応用 (2012)
  • Author(s): 大野かおる、他18名
  • Publisher: 丸善
• [Book] 岩波講座「計算科学」第3巻『計算と物質』 (2012)
  • Author(s): 押山淳
  • Total Pages: 292
  • Publisher: 岩波書店
• [Remarks]
  • URL: http://www.ohno.ynu.ac.jp/