Design, analysis and control of host-guest materials

2010 Fiscal Year Final Research Report

• 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
• 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

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
  • 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
  • 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
  • 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
  • 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: 012119
  • 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: 012118
  • 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: 012120
  • 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: 012121
  • 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
  • Peer Reviewed
• [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
  • 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
  • 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
  • Peer Reviewed
• [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: 037701
  • 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
  • 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
  • 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] 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] 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] 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] 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] 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] 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] 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 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] 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] 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] 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 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] 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] 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] 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
• [Remarks] ホームページ
  • URL: http://www.iitaka.org/
• [Remarks]
  • URL: http://www.iitaka.org/gpgpu.html