Design, analysis and control of host-guest materials

• Project/Area Number: 19310083
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Nanomaterials/Nanobioscience
• Research Institution: The Institute of Physical and Chemical Research
• Principal Investigator: IITAKA Toshiaki The Institute of Physical and Chemical Research, 戎崎計算宇宙物理研究室, 専任研究員 (60212700)
• Co-Investigator(Kenkyū-buntansha): NOMURA Shintaro 筑波大学, 数理物質科学研究科, 准教授 (90271527)
• Co-Investigator(Renkei-kenkyūsha): TSE John S. University of Saskatchewan, Prof ; MA Yanming Jilin University, Prof ; 圓谷 和雄 明治大学, 理工学部, 教授
• Project Period (FY): 2007 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥19,890,000 (Direct Cost: ¥15,300,000、Indirect Cost: ¥4,590,000); Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2009: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2008: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2007: ¥14,430,000 (Direct Cost: ¥11,100,000、Indirect Cost: ¥3,330,000)
• Keywords: ホスト=ゲスト型結晶 / クラスレート / ハイドレート / 結晶構造予測 / O(N)計算法 / GPGPU / 高圧 / ナノ材料 / 結晶構造探索 / 高圧物性 / 第一原理計算 / 遺伝的アルゴリズム / アクセラレータ / GPU / フラーレン / ハロゲン結合 / ナノワイヤー

Research Abstract

The physical properties characteristic to host-gust materials (Ba_8Si_46,SiH_4+2H_2,Ice VII,C_60 polymer) were revealed. New crystal structures of SnH_4,GeH_4,CH_4under high pressure were predicted and implications were discussed. Simulation techniques such as O(N) quantum molecular dynamics and GPGPU (General-purpose computing on graphics processing units) were developed and applied to these problems.

Research Products

• [Journal Article] Pressure-Induced Intermolecular Interactions in Crystalline Silane-Hydrogen (2010)
  • Author(s): Wai-Leung Yim, John S.Tse, Toshiaki Iitaka
  • Journal Title: Phys.Rev.Lett. 105 Pages: 215501-215501
  • URL: http://www.rikenresearch.riken.jp/eng/research/6495
  • Peer Reviewed
• [Journal Article] Dissociation of methane under high pressure (2010)
  • Author(s): Guoying Gao, Artem R.Oganov, Yanming Ma, Hui Wang, Peifang Li, Yinwei Li, Toshiaki Iitaka, Guangtian Zou
  • Journal Title: J.Chem.Phys. 133 Pages: 144508-144508
  • Peer Reviewed
• [Journal Article] High-pressure crystal structures and superconductivity of Stannane (SnH4) (2010)
  • Author(s): Guoying Gao, Artem R.Oganov, Peifang Li, Zhenwei Li, Hui Wang, Tian Cui, Yanming Ma, Aitor Bergara, Andriy O.Lyakhov, Toshiaki Iitaka, Guangtian Zou
  • Journal Title: Proceedings of the National Academy of Sciences 107 Pages: 1317-1317
  • Peer Reviewed
• [Journal Article] First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB2, TM=Sc, Ti, Y, Zr) (2010)
  • Author(s): Meiguang Zhang, Hui Wang, Hongbo Wang, Xinxin Zhang, Toshiaki Iitaka, Yanming Ma
  • Journal Title: Inorg.Chem. 49 Pages: 6859-6859
  • Peer Reviewed
• [Journal Article] Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism : A Quantum Monte Carlo Study (2010)
  • Author(s): Kenta Hongo, Mark A.Watson, Roel S.Sanchez-Carrera, Toshiaki Iitaka, Alan Aspuru-Guzik
  • Journal Title: J.Phys.Chem.Lett. 1 Pages: 1789-1794
  • Peer Reviewed
• [Journal Article] GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers (2010)
  • Author(s): Toshiaki Iitaka
  • Journal Title: J.Phys. : Conf.Ser. 215 Pages: 12119-12119
  • Peer Reviewed
• [Journal Article] Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond (2010)
  • Author(s): Takeo Hoshi, Toshiaki Iitaka, Maria Fyta
  • Journal Title: J.Phys. : Conf.Ser. 215 Pages: 12118-12118
  • Peer Reviewed
• [Journal Article] Acceleration of orbital-free first principles calculation with graphics processing unit GPU (2010)
  • Author(s): M Aoki, H Tomono, T Iitaka, K Tsumuraya
  • Journal Title: J.Phys. : Conf.Ser. 215 Pages: 12120-12120
  • Peer Reviewed
• [Journal Article] GPU based acceleration of first principles calculation (2010)
  • Author(s): H Tomono, M Aoki, T Iitaka, K Tsumuraya
  • Journal Title: J.Phys. : Conf.Ser. 215 Pages: 12121-12121
  • Peer Reviewed
• [Journal Article] Pressure-Induced Intermolecular Interactions in Crystalline Silane-Hydrogen (2010)
  • Author(s): Wai-Leung Yim, John S.Tse, Toshiaki Iitaka
  • Journal Title: Phys.Rev.Lett. Volume: 105 Pages: 215501-215501
  • Peer Reviewed
• [Journal Article] Dissociation of methane under high pressure (2010)
  • Author(s): Guoying Gao, Artem R.Oganov, Yanming Ma, Hui Wang, Peifang Li, Yinwei Li, Toshiaki Iitaka, Guangtian Zou
  • Journal Title: J.Chem.Phys. Volume: 133 Pages: 144508-144508
  • Peer Reviewed
• [Journal Article] First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB2, TM=Sc, Ti, Y, Zr) (2010)
  • Author(s): Meiguang Zhang, Hui Wang, Hongbo Wang, Xinxin Zhang, Toshiaki Iitaka, Yanming Ma
  • Journal Title: Inorg.Chem. Volume: 49 Pages: 6859-6864
  • Peer Reviewed
• [Journal Article] Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism : A Quantum Monte Carlo Study (2010)
  • Author(s): Kenta Hongo, Mark A.Watson, Roel S.Sanchez-Carrera, Toshiaki Iitaka, Alan Aspuru-Guzik
  • Journal Title: J.Phys.Chem.Lett. Volume: 1 Pages: 1789-1794
  • Peer Reviewed
• [Journal Article] GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers (2010)
  • Author(s): Toshiaki Iitaka
  • Journal Title: J.Phys.: Conf.Ser. Volume: 215 Pages: 12119-12119
  • Peer Reviewed
• [Journal Article] Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond (2010)
  • Author(s): Takeo Hoshi, Toshiaki Iitaka, Maria Fyta
  • Journal Title: J.Phys.: Conf.Ser. Volume: 215 Pages: 12118-12118
  • Peer Reviewed
• [Journal Article] Acceleration of orbital-free first principles calculation with graphics processing unit GPU (2010)
  • Author(s): M Aoki, H Tomono, T Iitaka, K Tsumuraya
  • Journal Title: J.Phys.: Conf.Ser. Volume: 215 Pages: 12120-12120
  • Peer Reviewed
• [Journal Article] GPU based acceleration of first principles calculation (2010)
  • Author(s): H Tomono, M Aoki, T Iitaka, K Tsumuraya
  • Journal Title: J.Phys.: Conf.Ser. Volume: 215 Pages: 12121-12121
  • Peer Reviewed
• [Journal Article] High-pressure crystal structures and superconductivity of Stannane (SnH4) (2010)
  • Author(s): Guoying Gao, Artem R. Oganov, Peifang Li, Zhenwei Li, Hui Wang, Tian Cui, Yanming Ma, Aitor Bergara, Andriy O. Lyakhov, Toshiaki Iitaka, Guangtian Zou
  • Journal Title: Proceedings of the National Academy of Sciences 107 Pages: 1317-1317
• [Journal Article] High-pressure crystal structures and superconductivity of Stannane(SnH4) (2010)
  • Author(s): Guoying Gao, Artem R.Oganov, Peifang Li, Zhenwei Li, Hui Wang, Tian Cui, Yanming Ma, Aitor Bergara, Andriy O.Lyakhov, Toshiaki Iitaka, Guangtian Zou
  • Journal Title: Proceedings of the National Academy of Sciences 107 Pages: 1317-1317
  • Peer Reviewed
• [Journal Article] First-principles studies of liquid lithium under pressure (2010)
  • Author(s): Jianjun Yang, John S Tse, Toshiaki Iitaka
  • Journal Title: J.Phys.: Condens.Matter 22 Pages: 95503-95503
  • Peer Reviewed
• [Journal Article] Comment on "New Metallic Carbon Crystal" (2009)
  • Author(s): Y.Yao, J.S.Tse, J.Sun, D.D.Klug, R.Martonak, T.Iitaka
  • Journal Title: Phys.Rev.Lett. 102 Pages: 229601-229601
  • Peer Reviewed
• [Journal Article] Comment on "New Metallic Carbon Crystal" (2009)
  • Author(s): Y. Yao, J. S. Tse, J. Sun, D. D. Klug, R. Martonak, T. Iitaka
  • Journal Title: Phys.Rev.Lett. 102 Pages: 229601-229601
• [Journal Article] Compression of H_2O ice to 126 GPa and implications for hydrogen bond symmetrization : Synchrotron x-ray diffraction measurements and density functional calculations (2008)
  • Author(s): Emiko Sugimura, Toshiaki Iitaka, Kei Hirose, Katsuyuki Kawamura, Nagayoshi Sata, Yasuo Ohishi
  • Journal Title: Phys.Rev.B 77 Pages: 214103-214103
  • Peer Reviewed
• [Journal Article] Superconducting High Pressure Phase of Germane (2008)
  • Author(s): Guoying Gao, Artem R.Oganov, Aitor Bergara, Miguel Martinez-Canales, Tian Cui, Toshiaki Iitaka, Yanming Ma, Guangtian Zou
  • Journal Title: Phys.Rev.Lett. 101 Pages: 107002-107002
  • Peer Reviewed
• [Journal Article] HgTe : A potential thermoelectric material in the cinnabar phase (2008)
  • Author(s): Xin Chen, Yi Wang, Tian Cui, Yanming Ma, Guangtian Zou, Toshiaki Iitaka
  • Journal Title: J.Chem.Phys. 128 Pages: 194713-194713
  • Peer Reviewed
• [Journal Article] Superconducting High Pressure Phase of Germane (2008)
  • Author(s): Guoying Gao, Artem R. Oganov, Aitor Bergara, Miguel Martinez-Canales, Tian Cui, Toshiaki Iitaka, Yanming Ma, Guangtian Zou
  • Journal Title: Phys.Rev.Lett 101 Pages: 107002-107002
• [Journal Article] Superconducting High Pressure Phase of Germane (2008)
  • Author(s): Guoying Gao
  • Journal Title: Phys. Rev. Lett. 101 Pages: 107002-107002
  • Peer Reviewed
• [Journal Article] Compression of H20 ice to 126 GPa and implications for hydrogen bond symmetrization : Synchrotron x-ray diffraction measurements and density functional calculations (2008)
  • Author(s): Emiko Sugimura
  • Journal Title: Phys. Rev. B 77 Pages: 214103-214103
  • Peer Reviewed
• [Journal Article] HgTe : A potential thermoelectric material in the cinnabar phase (2008)
  • Author(s): Xin Chen
  • Journal Title: J. Chem. Phys 128 Pages: 194713-194713
  • Peer Reviewed
• [Journal Article] カエルにもわかるGPUによる科学計算入門(3) (2008)
  • Author(s): 飯高敏晃
  • Journal Title: 計算工学 13 Pages: 1817-1817
  • NAID: 10021151247
• [Journal Article] カエルにもわかるGPUによる科学計算入門(4) (2008)
  • Author(s): 飯高敏晃
  • Journal Title: 計算工学 13 Pages: 1882-1882
  • NAID: 10024595477
• [Journal Article] Linear scaling calculation of a n-type GaAs quantum dot (2007)
  • Author(s): Shintaro Nomura, Toshiaki Iitaka
  • Journal Title: Phys.Rev.E 76 Pages: 37701-37701
  • NAID: 120007139207
  • Peer Reviewed
• [Journal Article] Structural and Electronic Properties of Pristine and Ba-Doped Clathrate-Like Carbon Fullerenes (2007)
  • Author(s): Jianjun Yang, J.S.Tse, Y.Yao, T.Iitaka
  • Journal Title: Angewandte Chemie International Edition 46 Pages: 6275-6277
  • URL: http://www.rikenresearch.riken.jp/eng/research/5042
  • Peer Reviewed
• [Journal Article] First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C60 polymer (2007)
  • Author(s): Jianjun Yang, John S.Tse, Toshiaki Iitaka
  • Journal Title: J.Chem.Phys. 127 Pages: 134906-134906
  • Peer Reviewed
• [Journal Article] Electron density topology of high-pressure Ba_8Si_<46> from a combined Rietveld and maximum-entropy analysis (2007)
  • Author(s): John S.Tse, Roxana Flacau, Serge Desgreniers, Toshiaki Iitaka, J.Z.Jiang
  • Journal Title: Phys.Rev.B 76 Pages: 174109-174109
  • Peer Reviewed
• [Journal Article] Structural and Electronic Properties of Pristine and Ba-Doped Clathrate-Like Carbon Fullerenes (2007)
  • Author(s): Jianjun Yang, J.S. Tse, Y. Yao, T. Iitaka
  • Journal Title: Angewandte Chemie International Edition 46 Pages: 6275-6277
• [Journal Article] Electron density topology of high-pressure Ba8Si46 from a combined Rietveld and maximum-entropy analysis (2007)
  • Author(s): John S.Tse, et. al.
  • Journal Title: Physical Review B 76 Pages: 174109-174109
  • Peer Reviewed
• [Journal Article] First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C60 polymer (2007)
  • Author(s): Jianjun Yang, et. al.
  • Journal Title: Journal of Chemical Physics 127 Pages: 134906-134906
  • Peer Reviewed
• [Journal Article] Linear scaling calculation of a n-type GaAs quantum dot (2007)
  • Author(s): Shintaro Nomura, et. al.
  • Journal Title: Physical Review E 76 Pages: 37701-37701
  • NAID: 120007139207
  • Peer Reviewed
• [Journal Article] Structural and Electronic Properties of Pristine and Ba-Doped Clathrate-Like Carbon Fullerenes (2007)
  • Author(s): Jianjun Yang, et. al.
  • Journal Title: Angewandte Chemie International Edition 46 Pages: 6275-6277
  • Peer Reviewed
• [Presentation] シラン・水素結晶における圧力誘起分子間相互作用 (2011)
  • Author(s): Yim Wai-Leung, TES JOHN, 飯高敏晃
  • Organizer: 日本地球惑星科学連合2011年度大会
  • URL: http://www.rikenresearch.riken.jp/jpn/research/6496
  • Place of Presentation: 千葉 日本
  • Year and Date: 2011-05-24
• [Presentation] 結晶構造予測法の氷科学、地球惑星科学、高圧物質科学への応用 (2011)
  • Author(s): 飯高敏晃
  • Organizer: 2010年度理研シンポジウム ペタフロップス時代のセンターシステム
  • Place of Presentation: 和光
  • Year and Date: 2011-02-16
• [Presentation] Benchmark quantum Monte Carlo study of molecular crystals (2010)
  • Author(s): Kenta Hongo, Mark Watson, Carrena Sanzes, Toshiaki Iitaka, Alan Aspuru-Guzik
  • Organizer: International Chemical Congress of Pacific Basin Societies (PACIFICHEM 2010)
  • Place of Presentation: Hawaii USA
  • Year and Date: 2010-12-17
• [Presentation] Benchmark quantum Monte Carlo study of molecular crystals (2010)
  • Author(s): Kenta Hongo, Mark Watson, Carrena Sanzes, Toshiaki Iitaka, Alan Aspuru-Guzik
  • Organizer: International Chemical Congress of Pacific Basin Societies (PACIFICHEM 2010)
  • Place of Presentation: Hawaii, USA
  • Year and Date: 2010-12-15
• [Presentation] Dissociation of methane under high pressure (2010)
  • Author(s): Guoying Gao, Artem Oganov, Yanming Ma, Hui Wang, Peifang Li, Yinwei Li, Toshiaki Iitaka, Guangtian Zou
  • Organizer: 5th Asian Conference on High Pressure Research (ACHPR-5)
  • Place of Presentation: Matsue Japan
  • Year and Date: 2010-11-09
• [Presentation] Spin Density Wave in Chromium under High Pressure (2010)
  • Author(s): Zhi Li, John Tse, Toshiaki Iitaka
  • Organizer: 5th Asian Conference on High Pressure Research (ACHPR-5)
  • Place of Presentation: 松江
  • Year and Date: 2010-11-07
• [Presentation] First principles molecular dynamics study on filled ice hydrogen hydrate under pressure (2010)
  • Author(s): Jingyun Zhang, Jer-Lai Kuo, Toshiaki Iitaka
  • Organizer: 5th Asian Conference on High Pressure Research (ACHPR-5)
  • Place of Presentation: 松江
  • Year and Date: 2010-11-07
• [Presentation] Dissociation of methane under high pressure (2010)
  • Author(s): Guoying Gao, Artem Oganov, Yanming Ma, Hui Wang, Peifang Li, Yinwei Li, Toshiaki Iitaka, Guangtian Zou
  • Organizer: 5th Asian Conference on High Pressure Research (ACHPR-5)
  • Place of Presentation: 松江
  • Year and Date: 2010-11-07
• [Presentation] 高圧下の水素ハイドレート (2010)
  • Author(s): 張静雲, 郭哲来, 飯高敏晃
  • Organizer: 第51回高圧討論会
  • Place of Presentation: 仙台
  • Year and Date: 2010-10-20
• [Presentation] 高圧クロミウムのスピン密度波 (2010)
  • Author(s): 李志, TSE JOHN, 飯高敏晃
  • Organizer: 第51回高圧討論会
  • Place of Presentation: 仙台
  • Year and Date: 2010-10-20
• [Presentation] 高圧下の水素ハイドレート (2010)
  • Author(s): 張静雲, 郭哲来, 飯高敏晃
  • Organizer: 日本物理学会2010年秋季大会
  • Place of Presentation: 大阪
  • Year and Date: 2010-09-23
• [Presentation] First principles molecular dynamics study on filled ice hydrogen hydrate under pressure (2010)
  • Author(s): Jingyun Zhang, Jer-Lai Kuo, Toshiaki Iitaka
  • Organizer: 12th International Conference of the Physics and Chemistry of Ice (PCI-2010)
  • Place of Presentation: Sapporo Japan
  • Year and Date: 2010-09-09
• [Presentation] First principles molecular dynamics study on filled ice hydrogen hydrate under pressure (2010)
  • Author(s): Jingyun Zhang, Jer-Lai Kuo, Toshiaki Iitaka
  • Organizer: 12th International Conference of the Physics and Chemistry of Ice (PCI-2010)
  • Place of Presentation: 札幌
  • Year and Date: 2010-09-05
• [Presentation] 高圧下の水素ハイドレート (2010)
  • Author(s): 張静雲,郭哲来,飯高敏晃,
  • Organizer: 日本地球惑星科学連合2010年度大会
  • Place of Presentation: 千葉 日本
  • Year and Date: 2010-05-24
• [Presentation] 高圧下の水素ハイドレート (2010)
  • Author(s): 張静雲, 郭哲来, 飯高敏晃
  • Organizer: 日本地球惑星科学連合2010年度大会
  • Place of Presentation: 幕張
  • Year and Date: 2010-05-22
• [Presentation] Hydrogen hydrate under high pressure (2010)
  • Author(s): Jingyun Zhang, Jer-Lai Kuo, Toshiaki Iitaka
  • Organizer: 4th General Meeting of ACCMS-VO Asian Consortium on Computational Materials Science-Virtual Organization
  • Place of Presentation: Sendai Japan
  • Year and Date: 2010-01-12
• [Presentation] GPGPUは「次世代スパコン」の敵か味方か (2009)
  • Author(s): 飯高敏晃
  • Organizer: 東京大学物性研究所短期研究会計算物理学
  • Place of Presentation: 柏日本
  • Year and Date: 2009-12-11
• [Presentation] GPGPUは「次世代スパコン」の敵か味方か (2009)
  • Author(s): 飯高敏晃
  • Organizer: 東京大学物性研究所短期研究会「計算物理学」
  • URL: http://www.issp.u-tokyo.ac.jp/public/keisan09/
  • Place of Presentation: 柏
  • Year and Date: 2009-12-10
• [Presentation] 量子分子動力学の並列GPU計算による高速化 (2009)
  • Author(s): 飯高敏晃
  • Organizer: 東京工業大学量子物理学・ナノサイエンス第22回セミナー
  • Place of Presentation: 東京日本
  • Year and Date: 2009-11-30
• [Presentation] 量子分子動力学の並列GPU計算による高速化 (2009)
  • Author(s): 飯高敏晃
  • Organizer: 日本応用数理学会「行列・固有値問題の解法とその応用」研究部会第8回研究会
  • Place of Presentation: 東京日本
  • Year and Date: 2009-11-26
• [Presentation] GPU-Accelerated Massively Parallel Quantum olecular Dynamics Simulation (2009)
  • Author(s): 飯高敏晃
  • Organizer: 核融合科学研究所連携研究推進センター客員セミナー
  • Place of Presentation: 土岐日本
  • Year and Date: 2009-11-20
• [Presentation] 大規模量子分子動力学のGPUによる加速 (2009)
  • Author(s): 飯高敏晃
  • Organizer: 東京大学理学部第一原理勉強会
  • Place of Presentation: 東京日本
  • Year and Date: 2009-10-20
• [Presentation] GPU-accelerated Massive Parallel Quantum Molecular Dynamics Simulation (2009)
  • Author(s): 飯高敏晃
  • Organizer: 5th Conference of Asian Consortium on Computational Materials Science(ACCMS-5)
  • Place of Presentation: Hanoi Viet Nam
  • Year and Date: 2009-09-07
• [Presentation] GPU-accelerated Computing for Earth and Planetary High Pressure Science (2009)
  • Author(s): 伴野秀和
  • Organizer: Harvard-Riken Joint Symposium : Application of GPU Computation to Brain Science, Quantum Science, Astronomy, Fluid Dynamics and other sciences, RIKEN
  • URL: http://www.iitaka.org/hariken09.html
  • Place of Presentation: Wako
  • Year and Date: 2009-08-28
• [Presentation] GPU-accelerated Computing for Earth and Planetary High Pressure Science (2009)
  • Author(s): Toshiaki Iitaka
  • Organizer: Harvard-Riken Joint Symposium : Application of GPU Computation to Brain Science, Quantum Science, Astronomy, Fluid Dynamics and other sciences
  • URL: http://www.iitaka.org/hariken09.html
  • Place of Presentation: RIKEN, Wako
  • Year and Date: 2009-08-28
• [Presentation] GPU-accelerated Computing for Earth and Planetary High Pressure Science (2009)
  • Author(s): 飯高敏晃
  • Organizer: Harvard-Riken Joint Symposium : Application of GPU Computation to Brain Science, Quantum Science, Astronomy Fluid Dynamics and other sciences(HaRiken 09)
  • Place of Presentation: Wako Japan
  • Year and Date: 2009-08-27
• [Presentation] Accelerating Orbital-Free First Principles Calculation with Graphics Processing Unit (2009)
  • Author(s): 青木優, 伴野秀和, 飯高敏晃, 圓谷和雄
  • Organizer: Harvard-Riken Joint Symposium : Application of GPU Computation to Brain Science, Quantum Science, Astronomy, Fluid Dynamics and other sciences(HaRiken 09)
  • Place of Presentation: Wako Japan
  • Year and Date: 2009-08-27
• [Presentation] MEM charge density analysis by using GPU (2009)
  • Author(s): Hiroshi Tanaka, Tomonori Hattori, Toshiaki Iitaka, Masaki Takata
  • Organizer: Harvard-Riken Joint Symposium : Application of GPU Computation to Brain Science, Quantum Science, Astronomy, Fluid Dynamics and other sciences(HaRiken 09)
  • Place of Presentation: Wako Japan
  • Year and Date: 2009-08-27
• [Presentation] GPU Based Acceleration of First Principles Calculation (2009)
  • Author(s): 伴野秀和, 青木優, 飯高敏晃, 圓谷和雄
  • Organizer: Harvard-Riken Joint Symposium : Application of GPU Computation to Brain Science, Quantum Science, Astronomy, Fluid Dynamics and other sciences(HaRiken 09)
  • Place of Presentation: Wako Japan
  • Year and Date: 2009-08-27
• [Presentation] Novel high pressure phases of SnH$_4$ (2009)
  • Author(s): Guoying Gao, Artem Oganov, Yanming Ma, Aitor Bergara, Toshiaki Iitaka
  • Organizer: International Conference on High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50
  • Place of Presentation: Tokyo Japan
  • Year and Date: 2009-07-29
• [Presentation] Large scale simulation of quantum mechanical molecular dynamics for nano-polycrystalline diamond (2009)
  • Author(s): Takeo Hoshi, Toshiaki Iitaka, Maria Fyta
  • Organizer: International Conference on High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50
  • Place of Presentation: Tokyo Japan
  • Year and Date: 2009-07-28
• [Presentation] GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers (2009)
  • Author(s): 飯高敏晃
  • Organizer: International Conference on High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50
  • Place of Presentation: Tokyo Japan
  • Year and Date: 2009-07-28
• [Presentation] Structural search with evolution algorithm : The structure of solid H2S at high pressure (2009)
  • Author(s): John Tse, Toshiaki Iitaka, Eunja Kim, Yansun Yao
  • Organizer: International Conference on High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50
  • Place of Presentation: Tokyo Japan
  • Year and Date: 2009-07-28
• [Presentation] Novel high pressure phases of SnH4 (2009)
  • Author(s): Guoying Gao, Artem Oganov, Yanming Ma, Aitor Bergara, Toshiaki Iitaka
  • Organizer: International Conference on High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50
  • Place of Presentation: Tokyo Japan
  • Year and Date: 2009-07-28
• [Presentation] Acceleration of orbital-free first principles calculation with GPU (2009)
  • Author(s): 青木優, 伴野秀和, 飯高敏晃, 圓谷和雄
  • Organizer: International Conferenceon High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50
  • Place of Presentation: Tokyo Japan
  • Year and Date: 2009-07-28
• [Presentation] GPU based acceleration of first principles calculation (2009)
  • Author(s): 伴野秀和, 青木優, 飯高敏晃, 圓谷和雄
  • Organizer: International Conference on High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50
  • Place of Presentation: Tokyo Japan
  • Year and Date: 2009-07-28
• [Presentation] GPU-accelerated Quantum Molecular Dynamics Simulation of 3-dimensional C60 Polymers (2009)
  • Author(s): 飯高敏晃
  • Organizer: International Conference on Materials for Advanced Technologies 2009(ICMAT 2009)
  • Place of Presentation: Singapore Singapore
  • Year and Date: 2009-06-28
• [Presentation] GPUによる平面波基底第一原理計算の高速化 (2009)
  • Author(s): 伴野秀和,青木優,飯高敏晃,圓谷和雄
  • Organizer: 第28回日本シミュレーション学会大会
  • Place of Presentation: 東京 日本
  • Year and Date: 2009-06-12
• [Presentation] GPUによる平面波基底第一原理計算の高速化 (2009)
  • Author(s): 伴野秀和, 青木優, 飯高敏晃, 圓谷和雄
  • Organizer: 第28回日本シミュレーション学会大会
  • Place of Presentation: 東京日本
  • Year and Date: 2009-06-11
• [Presentation] 第一原理計算の高速化 (2009)
  • Author(s): 青木優, 伴野秀和, 飯高敏晃, 圓谷和雄
  • Organizer: 第28回日本シミュレーション学会大会
  • Place of Presentation: 東京日本
  • Year and Date: 2009-06-11
• [Presentation] GPU based Acceleration of First Principles Calculations (2009)
  • Author(s): Hidekazu Tomono, Toshiaki Iitaka, Kazuo Tsumuraya
  • Organizer: 2009 APS March Meeting (MAR09)
  • Place of Presentation: Pittsburgh USA
  • Year and Date: 2009-05-20
• [Presentation] GPUによる第一原理計算の高速化 (2009)
  • Author(s): 伴野秀和
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 東京
  • Year and Date: 2009-03-28
• [Presentation] 3次元C60ポリマーの有限温度ダイナミクス (2009)
  • Author(s): 飯高敏晃
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 東京 日本
  • Year and Date: 2009-03-27
• [Presentation] 3次元C60ポリマーの有限温度ダイナミクス (2009)
  • Author(s): 飯高敏晃
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 東京
  • Year and Date: 2009-03-27
• [Presentation] ナノ多結晶ダイアモンドの大規模電子構造計算 (2009)
  • Author(s): 星健夫
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 東京
  • Year and Date: 2009-03-27
• [Presentation] GPU based Acceleration of First Principles Calculations (2009)
  • Author(s): Hidekazu Tomono
  • Organizer: 2009 APS March Meeting (MAR09)
  • Place of Presentation: Pittsburgh, USA
  • Year and Date: 2009-03-20
• [Presentation] Large-scale quantum molecular dynamics simulation of-dimensional C60 polymers (2009)
  • Author(s): Toshiaki Iitaka
  • Organizer: The Third General Meeting of ACCMS-VO Asian Consortium on Computational Materials Science-Virtual Organization)
  • Place of Presentation: Sendai
  • Year and Date: 2009-02-18
• [Presentation] Order-N electronic structure calculation of a Si quantum dot (2009)
  • Author(s): Shintaro Nomura, Toshiaki Iitaka
  • Organizer: International Symposium on Nanoscale Transport and Technology (ISNTT2009)
  • Place of Presentation: Atsugi Japan
  • Year and Date: 2009-01-20
• [Presentation] Order-N electronic structure calculation of a Si quantum dot (2009)
  • Author(s): Shintaro Nomura
  • Organizer: International Symposium on Nanoscale Transport and Technology (ISNTT2009)
  • Place of Presentation: 厚木
  • Year and Date: 2009-01-20
• [Presentation] C60ポリマーの分子動力学 (2009)
  • Author(s): 飯高敏晃
  • Organizer: 第11回「プラズマと物質科学」研究討論会
  • Place of Presentation: 多治見
  • Year and Date: 2009-01-14
• [Presentation] Large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers (2009)
  • Author(s): 飯高敏晃
  • Organizer: 特定領域研究「配列ナノ空間を利用した新物質科学 ユビキタス元素戦略」第3回領域会議
  • Place of Presentation: 東京
  • Year and Date: 2009-01-08
• [Presentation] 多結晶ナノダイアモンドの大規模量子シミュレーション (2008)
  • Author(s): 星健夫
  • Organizer: 第49回高圧討論会
  • Place of Presentation: 姫路
  • Year and Date: 2008-11-13
• [Presentation] First Principles Calculation of Lithium Hydride up to 200 GPa (2008)
  • Author(s): Toshiaki Iitaka
  • Organizer: The 2008 Asian Conference on Nanoscience and Nanotechnology (AsiaNANO2008)
  • Place of Presentation: Singapore
  • Year and Date: 2008-11-06
• [Presentation] Large-scale quantum molecular dynamics simulation f 3-dimensional C60 polymers (2008)
  • Author(s): 伴野秀和
  • Organizer: 11th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN11)
  • Place of Presentation: Kaohsiung Taiwan
  • Year and Date: 2008-11-04
• [Presentation] Large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers (2008)
  • Author(s): Toshiaki Iitaka
  • Organizer: The 11th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN11)
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2008-11-03
• [Presentation] Hydrogen quantum pressure and hydrogen bond symmetrization in compressed ice (2008)
  • Author(s): Toshiaki Iitaka
  • Organizer: The 11th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN11)
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2008-11-03
• [Presentation] Nano-scale energy competition in nanomaterial processes and large-scale elecronic structure calculation (2008)
  • Author(s): Takeo Hoshi
  • Organizer: The 11th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN11)
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2008-11-03
• [Presentation] Large-scale simulation of time-evolving qubits (2008)
  • Author(s): 伴野秀和
  • Organizer: ITAMP Workshop on Topical Group : Quantum Computing Cambridge USA
  • URL: http://www.cfa.harvard.edu/itamp/AQC.html
  • Year and Date: 2008-10-14
• [Presentation] 氷高圧相の状態方程式と水素結合対称化 (2008)
  • Author(s): 飯高敏晃
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 盛岡
  • Year and Date: 2008-09-22
• [Presentation] SiナノドットのオーダーN電子状態計算 (2008)
  • Author(s): 野村晋太郎,飯高敏晃
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 盛岡 日本
  • Year and Date: 2008-09-20
• [Presentation] SiナノドットのオーダーN電子状態計算 (2008)
  • Author(s): 野村晋太郎
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 盛岡
  • Year and Date: 2008-09-20
• [Presentation] H20高圧氷の126GPaまでの体積変化と水素結合対称化転移-放射光X線回折測定と密度凡関数計算を用いて- (2008)
  • Author(s): 杉村恵美子
  • Organizer: 2008年度日本地球化学会年会
  • Place of Presentation: 東京
  • Year and Date: 2008-09-19
• [Presentation] H20氷の圧縮と水素結合対称化 (2008)
  • Author(s): 飯高敏晃
  • Organizer: 平成20年度低温科学研究所共同利用研究集会
  • Place of Presentation: 札幌
  • Year and Date: 2008-09-11
• [Presentation] Post-perovskite Transition Revisited (2008)
  • Author(s): Toshiaki Iitaka
  • Organizer: Mini-Workshop on Structure Pprediction Using First Principles Simulations
  • Place of Presentation: Osaka, Japan
  • Year and Date: 2008-08-21
• [Presentation] Lattice Compression of Lithium Hydride up to 200 GPa (2008)
  • Author(s): Yasuo Ohishi
  • Organizer: 2008 International Symposium on Metal-Hydrogen Systems (MH2008)
  • Place of Presentation: Reykjavik, Iceland
  • Year and Date: 2008-06-26
• [Presentation] 高圧力下における結晶構造予測 (2008)
  • Author(s): 飯高 敏晃
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-23
• [Presentation] 高圧力下における結晶構造予測 (2008)
  • Author(s): 飯高敏晃
  • Organizer: 第10回プラズマと物質科学の研究討論会
  • Place of Presentation: 土岐 日本
  • Year and Date: 2008-01-09
• [Presentation] 高圧力下における結晶構造予測 (2008)
  • Author(s): 飯高 敏晃
  • Organizer: 第10回「プラズマと物質科学の研究討論会」
  • Place of Presentation: 核融合研究所
  • Year and Date: 2008-01-09
• [Presentation] Large-scale simulation of time-evolving qubits (2008)
  • Author(s): Toshiaki Iitaka
  • Organizer: ITAMP Workshop on Topical Group : Quantum Computing
  • Place of Presentation: Cambridge, USA
• [Presentation] 高圧力下における結晶構造予測 (2007)
  • Author(s): 飯高 敏晃
  • Organizer: 第27回化合物新磁性材料研究会
  • Place of Presentation: 理化学研究所
  • Year and Date: 2007-12-12
• [Presentation] 高圧力下における結晶構造予測 (2007)
  • Author(s): 飯高 敏晃
  • Organizer: 東京大学工学部研究会「ナノバイオ系の理論シミュレーションにおける新展開」
  • Place of Presentation: 東京大学
  • Year and Date: 2007-11-03
• [Presentation] Ices and clathrate hydrates in the space (2007)
  • Author(s): Tokiha IITAKA
  • Organizer: 4th Conference of the Asian Consortium on Computational Materials Science(ACCMS-4)
  • Place of Presentation: Seoul, Korea
  • Year and Date: 2007-11-03
• [Presentation] 強いハロゲン結合による超分子ナノワイヤーの生成過程に関する理論的研究 (2007)
  • Author(s): 汐月大志
  • Organizer: 第1回分子科学討論会
  • Place of Presentation: 東北大学
  • Year and Date: 2007-09-19
• [Presentation] Structural and Electronic Properties of Pristine and Ba-doped Clathrate-like Carbon Fullerenes (2007)
  • Author(s): Jianjun Yang, John Tse, Y Yao, Toshiaki Iitaka
  • Organizer: 2007 Canadian Association of Physics Congress (2007 CAP Congress)
  • Place of Presentation: Saskatoon Canada
  • Year and Date: 2007-06-19
• [Presentation] Structural and Electronic Properties of Pristine and Ba-doped Clathrate-like Carbon Fullerenes (2007)
  • Author(s): Yang Jianjun, ea al.
  • Organizer: 2007 Canadian Association of Phsics Congress
  • Place of Presentation: Saskatoon,Canada
  • Year and Date: 2007-06-19
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