Development of New Quantum Simulators and Quantum Design

• Project/Area Number: 17064005
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Osaka University
• Principal Investigator: AKAI Hidazumi Osaka University, 大学院・理学研究科, 教授 (70124873)
• Co-Investigator(Kenkyū-buntansha): TUNEYUKI Shinji 東京大学, 理学系研究科, 教授 (90197749) ; MORIKAWA Yoshitada 大阪大学, 産業科学研究所, 准教授 (80358184) ; KASAI Hideaki 大阪大学, 工学研究科, 教授 (00177354)
• Project Period (FY): 2005 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥17,700,000 (Direct Cost: ¥17,700,000); Fiscal Year 2008: ¥9,100,000 (Direct Cost: ¥9,100,000); Fiscal Year 2007: ¥3,700,000 (Direct Cost: ¥3,700,000); Fiscal Year 2006: ¥3,000,000 (Direct Cost: ¥3,000,000); Fiscal Year 2005: ¥1,900,000 (Direct Cost: ¥1,900,000)
• Keywords: 量子デザイン / 量子シミュレーション / 計算機マテリアルデザイン / 計算マテリアルデザイン / LDAを超えて / オーダーN法 / 量子シミュレータ / デバイスデザイン / 計算コードの普及と公開 / LDA を超えて / オーダー N 法 / LDAを超える手法 / 手法の公開と普及 / フルポテンシャルKKR / 輸送現象 / 遮蔽KKR法

Research Abstract

量子シミュレーションにおける局所密度近似を超える手法や大規模系を扱う手法を開発するとともに、それらを用いた計算機マテリアルデザイン応用研究を実施した。その成果は3回の国際会議および多数のミニワークショップ、研究成果報告会を通じて公開・普及された。

Research Products

• [Journal Article] Downfolded Self-Energy of Many-Electron Systems (2009)
  • Author(s): F. Aryasetiawan, J.M. Tomczak, T. Miyake, R. Sakuma
  • Journal Title: Phys. Rev. Lett. 102 Pages: 176402-176402
• [Journal Article] Time-dependent density-functional theory simulation for electron-ion dynamics in molecules under intense laser pulses (2009)
  • Author(s): Y. Kawashita, T. Nakatsukasa, K. Yabana
  • Journal Title: J. Phys.: Condens. Matter 21 Pages: 64222-64222
• [Journal Article] The surface Rashba effect: a k・p perturbation approach (2009)
  • Author(s): T. Oguchi, T. Shishidou
  • Journal Title: J. Phys.: Condens. Matter 21 Pages: 92001-92001
• [Journal Article] A novel computational scheme for accurate and efficient evaluation of II-II and II-o stacking (2009)
  • Author(s): Y. Hagiwara, M. Tateno
  • Journal Title: J. Phys.: Condens. Matter 21 Pages: 245103-245103
• [Journal Article] Systematic study on work-function-shift in metal/Hf-based high-k gate stacks (2009)
  • Author(s): Y. Kita, S. Yoshida, T. Hosoi, T. Shimura, K Shiraishi, Y. Nara, K. Yamada, H. Watanabe
  • Journal Title: Appl. Phys. Lett. 94 Pages: 122905-122905
• [Journal Article] Optical absorption study by ab initio downfolding approach: Application to GaAs (2008)
  • Author(s): K. Nakamura, Y. Yoshimoto, R. Arita, S. Tsunevuki, M. Imada
  • Journal Title: Phys. Rev. B 77 Pages: 195126-195126
• [Journal Article] First principles Tmatrix calculations for Auger specra of hydrocarbon systems (2008)
  • Author(s): Y. Noguchi, S. Ishii, K. Ohno, I. Solovyev, T. Sasaki
  • Journal Title: Phys. Rev. B 77 Pages: 35132-35132
• [Journal Article] The energetics of hut-cluster self-assembly in Ge/Si(001) from linear-scaling DFT calculations (2008)
  • Author(s): T. Miyazaki, D.R. Bowler, M.J. Gillan, T. Ohno
  • Journal Title: J. Phys. Soc. Jpn. 77 Pages: 123706-123706
• [Journal Article] First-principles theoretical study of Alq3/Al interfaces: Origin of the interfacial dipole, S. Yanagisawa (2008)
  • Author(s): S. Yanagisawa, K. Lee, Y. Morikawa
  • Journal Title: J. Chem. Phys. 128 Pages: 244704-244704
• [Journal Article] Half-metallic interface and coherent tunneling in Co2YZ/MgO/Co2YZ (YZ=MnSi, CrAl) magnetic tunnel junctions: A first-principles study (2008)
  • Author(s): Y. Miura, H. Uchida, Y. Oba, K. Abe, M. Shirai
  • Journal Title: Phys. Rev. B 78 Pages: 64416-64416
• [Journal Article] Intrinsic spin Hall effect in platinum: first-principles calculations (2008)
  • Author(s): G. -Y. Guo, S. Murakami, T. -W. Chen, N. Nagaosa
  • Journal Title: Phys. Rev. Lett. 100 Pages: 96401-96401
• [Journal Article] Large magnetization in high Gd concentration GaGdN and Si-doped GaGdN grown at low temperatures (2008)
  • Author(s): Y.K. Zhou, S.W. Choi, S. Emura, S. Hasegawa, H. Asahi
  • Journal Title: Appl. Phys. Lett. Pages: 926062505-926062505
• [Journal Article] Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations (2007)
  • Author(s): R. Maezono, A. Ma, M.D. Towler, R.J. Needs
  • Journal Title: Phys. Rev. Lett. 98 Pages: 25701-25701
• [Journal Article] A self-consistent first-principles calculation scheme for correlated electron systems (2007)
  • Author(s): K Kusakabe, N. Suzuki, S. Yamanaka, K. Yamaguchi
  • Journal Title: J. Phys.: Condens. Matter 19 Pages: 445009-445009
• [Journal Article] Magnetic Properties of 3d Pyrite-type Mixed Crystals Calculated by the Full-Potential KKR-CPA Method, M. Ogura and H. Akai (2007)
  • Author(s): M. Ogura, H. Akai
  • Journal Title: J. Phys.: Condens. Matter 19 Pages: 365215-365215
• [Journal Article] Magnetic and electronic properties of Fe-filled single-walled carbon nanotubes on metal surfaces (2007)
  • Author(s): M. David, T. Kishi, M. Kisaku, H. Nakanishi, H. Kasai
  • Journal Title: Surface Science 601 Pages: 4366-4369
• [Journal Article] First-Principles Study on Electron-Conduction Properties of C60 Bridges (2007)
  • Author(s): T. Ono, K. Hirose
  • Journal Title: Phys. Rev. Lett. 98 Pages: 26804-26804
• [Journal Article] Super-paramagnetic blocking phenomena and room-temperature ferromagnetism in wide band-gap dilute magnetic semiconductor (Ga, Mn)N (2007)
  • Author(s): K. Sato, T. Fukushima, H. Katayama-Yoshida
  • Journal Title: Jpn. J. Appl. Phys. 46
• [Journal Article] Determining the Structure of Phosphorus in the Phase IV, T. Ishikawa, H. Nagara (2006)
  • Author(s): T. Ishikawa, H. Nagara, K. Kusakabe, N. Suzuki
  • Journal Title: Phys. Rev. Lett. 96 Pages: 95502-95502
• [Journal Article] Atomic and electronic structures of carbon nanotubes on Si(001) stepped surfaces (2006)
  • Author(s): S. Berber, A. Oshiyama
  • Journal Title: Phys. Rev. Lett. 96 Pages: 105505-105505
• [Journal Article] スピン分極された白金を用いて反応を促進させる方法およびその利用 (2006)
  • Author(s): 笠井秀明, 中西寛, 津田宗幸
  • Journal Title: 特願2006-176888号
• [Presentation] Ab Initio Free Energy Approach to Redox Reaction in Solution and on Solid/Solution Interface (2009)
  • Author(s): Y.Tateyama
  • Organizer: 2009 WPI-AIMR annual workshop
  • Place of Presentation: Zao, Japan
  • Year and Date: 2009-03-05
• [Presentation] First-principles GW study of LaFeAsO : Electronic structure and correlation effects (2009)
  • Author(s): T.Miyake, R.Arita
  • Organizer: International Workshop on Iron Related high-Tc Superconductors (IRiSes2009)
  • Place of Presentation: Tokyo
• [Presentation] Computational nano-materials design and its application to spintronics (2009)
  • Author(s): H.Akai, M.Ogura
  • Organizer: Japan-Germany Joint Workshop 2009 Nanoelectronics
  • Place of Presentation: Kyoto
• [Presentation] Energetics of Nanographite Ribbons, Okazaki Conf 2009 (2009)
  • Author(s): S.Okada
  • Organizer: Okazaki Conference Center
  • Place of Presentation: Okazaki
• [Presentation] Cation vacancies in nitride semiconductors : Possibility of intrinsic ferro- magnetism (2009)
  • Author(s): A.Oshiyama
  • Organizer: JST-DFG Workshop on Nano- electronics
  • Place of Presentation: Kyoto
• [Presentation] Quantum spin Hall phases and topological surface states (2009)
  • Author(s): S.Murakami
  • Organizer: DPG conference
  • Place of Presentation: Dresden, Germany
• [Presentation] Microscopic Theory of Current-Spin Interaction in Ferromagnets (2009)
  • Author(s): H.Kohno
  • Organizer: International workshop"Spin Caloritronics"
  • Place of Presentation: Lorentz Center, Leiden
• [Presentation] Electronic Structure and Thermoelectric Property of CaCo2O4 (2008)
  • Author(s): M.Arai, M.Isobe, E.Takayama-Muromachi
  • Organizer: International Conference on Quantum Simulators and Design 2008
  • Place of Presentation: Tokyo
• [Presentation] Quantum Monte Carlo studies of chromium dimer Cr2 (2008)
  • Author(s): R.Maezono
  • Organizer: Quantum Monte Carlo in the Apuan Alps IV
  • Place of Presentation: Vallico Sotto
• [Presentation] Manipulation of Nuclear Spins in Interfaces of Diluted Magnetic Semiconductors (2008)
  • Author(s): M.Ogura, H.Akai
  • Organizer: Sakura-Workshop
  • Place of Presentation: Wakoh
• [Presentation] Reactivity of diatomic molecule on bimetallic surface : the case of O_2 adsorption and dissociation on Pt/Fe (2008)
  • Author(s): Mary Clare Escano, Hideaki Kasai
  • Organizer: AVS 55th International Symposium and Exhibition
• [Presentation] The competition between Kondo effects and localized spin-spin interaction effects on scanning tunneling spectroscopy (2008)
  • Author(s): Emi Minamitani, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
  • Organizer: the 25th International Conference on Low temperature Physics
• [Presentation] Theoretical study on tunneling current flowing between STM tip and acetylene-adsorbed Si(001) surface (2008)
  • Author(s): Y.Egami, T.Ono, K.Hirose
  • Organizer: Nagasaki Symposium on Nano-Dynamics 2008
  • Place of Presentation: Nagasaki
• [Presentation] Study of Bioensing with Terahertz techniques and Electronic Devices using Zinc Oxide(Invited) (2008)
  • Author(s): M.Noguchi, H.Tabata
  • Organizer: UK-Japan Bionanotechnology Workshop
  • Place of Presentation: Kobe, Japan
• [Presentation] Reaction mechanism of editing by class I aaRS revealed by QM/MM molecular dynamics simulations (2008)
  • Author(s): Masaru Tateno
  • Organizer: International conference on aminoacyl-tRNA synthetases (aaRS's): From basic mechanisms to systems biology (aaRS2008)
  • Place of Presentation: Annecy, France
• [Presentation] Fundamental aspects of effective work function instability of metal/Hf-based high-k gate stacks (2008)
  • Author(s): H.Watanabe, S.Yoshida, Y.Kita, T.Hosoi, T.Shimura, K.Shiraishi, Y.Nara, K.Yamada
  • Organizer: 214th ECS Meeting
  • Place of Presentation: Hawaii
• [Presentation] Precursor of Two-Photon Induced Phase Transition in Organic Radical TTTA Crystals (2008)
  • Author(s): I.Katayama, K.Mitarai, J.Takeda
  • Organizer: The 3rd International Conference on Photo-Induced Phase Transitions and Cooperative Phenomena
  • Place of Presentation: Osaka, Japan
• [Presentation] Annealing effect in GaDyN on optical and magnetic properties (2008)
  • Author(s): Y.K.Zhou, M.Takahashi, S.Kimura, S.Emura, S.Hasegawa, H.Asahi
  • Organizer: Fifth International Conference on Physics and Applications of Spin-related Phenomena in Semiconductor (PASPS-V)
  • Place of Presentation: Foz do Iguasu, Parana, Brazil, CT-17
• [Presentation] Determination of the Mott insulating transition by the multi-reference density functional theory (2007)
  • Author(s): Koichi Kusakabe
  • Organizer: International Conference on Strongly Correlated Electron Systems SCES'07
  • Place of Presentation: Houston, USA
• [Presentation] Simulation for electron dynamics in solid under intense laser pulse (2007)
  • Author(s): K.Yabana
  • Organizer: ISSP International Symposium on"Foundations and Applications of the Density Functional Theory"
  • Place of Presentation: Tokyo
• [Presentation] Time-dependent Schrodinger equation approach and two-particle Green's function approach for the excited states of nanomaterials (2006)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS-WG
  • Place of Presentation: Sendai
• [Presentation] Orbital polarization in transition-metal oxides and X-ray absorption linear dichroism (2006)
  • Author(s): T.Jo
  • Organizer: Theoretical Concepts on Magnetism in Solids(Symposium in Memorial of Paolo Carra)
  • Place of Presentation: Grenoble
• [Presentation] Raman Scattering on Multiferroic Materials (2006)
  • Author(s): H.Harima
  • Organizer: International Conference on Quantum Simulators and Design 2006
  • Place of Presentation: Hiroshima
• [Presentation] Transcorrelated method : A new first-principles theory for solids (2005)
  • Author(s): S.Tsuneyuki
  • Organizer: PACIFICHEM 2005
  • Place of Presentation: Honolulu(invited)
• [Presentation] First-Principles Theoretical Study of Alq□/metal Interfaces (2005)
  • Author(s): Y.Morikawa
  • Organizer: Advanced Spectroscopy of Organic Materials for Electronic Applications(ASOMEAIII)
  • Place of Presentation: Sweeden
• [Presentation] Vibration Problem of H in Silicon, 23th Int.Conf.Defects in Semiconductors (2005)
  • Author(s): K.Shirai, I.Hamada, H.Katayama-Yoshida
  • Organizer: 23rd International Conference on Defects in Semiconductors(ICDS-23)
  • Place of Presentation: Awaji
• [Presentation] Theoretical Investigation on the Electronic Structure of the Alq□/Al Interfaces (2005)
  • Author(s): S.Yanagisawa, Y.Morikawa
  • Organizer: Psi-k2005 conference
  • Place of Presentation: Germany
• [Book] Journal of Physics: Condensed Matter Special Issue: International Conference on Quantum Simulators and Design 2008 (2009)
  • Author(s): H. Akai, S. Tsuneyuki
  • Publisher: IOP Publishing
• [Book] Journal of Physics : Condensed Matter Special Issue : International Conference on Quantum Simulators and Design (2009)
  • Author(s): H.Akai, S.Tsuneyuki (Edis.)
  • Total Pages: 300
  • Publisher: IOP Publishing
• [Book] 固体高分子形燃料電池要素材料・水素貯蔵材料の知的設計 (2008)
  • Author(s): 笠井秀明, 津田宗之
  • Publisher: 大阪大学出版会
• [Book] Journal of Physics: Condensed Matter Special Issue: International Conference on Quantum Simulators and Design 2006 (2007)
  • Author(s): T. Oguchi, H. Akai
  • Publisher: IOP Publishing
• [Book] Journal of Physics: Condensed Matter Special Issue: International Conference on Quantum Simulators and Design (2007)
  • Author(s): H., Akai・T., Oguchi(Edis.)
  • Total Pages: 400
  • Publisher: IOP Publishing
• [Book] Journal of Physics Condensed Matter (2007)
  • Author(s): Editors: Hisazumi Akai and Tamio Oguchi
  • Total Pages: 304
  • Publisher: IOP Publishing
• [Book] 計算機マテリアルデザイン入門 (2005)
  • Author(s): 笠井秀明, 赤井久純, 吉田博
  • Publisher: 大阪大学出版会
• [Remarks]
  • URL: http://ann.phys.sci.osaka-u.ac.jp/tokutei/
• [Remarks]
  • URL: http://ann.phys.sci.osaka-u.ac.jp/tokutei
• [Patent(Industrial Property Rights)] Numerical Simulation Apparatus for Time Dependent Schrodinger Equation (2009)
  • Inventor(s): Kikuji HIROSE, Hidekazu GOTO
  • Filing Date: 2009-03-12
• [Patent(Industrial Property Rights)] 光学遅延素子および光パルス計測装置 (2008)
  • Inventor(s): 武田淳、片山郁文
  • Industrial Property Number: 2008-304631
  • Filing Date: 2008-11-28
• [Patent(Industrial Property Rights)] 電界効果トランジスタ (2008)
  • Inventor(s): 樋口克彦、福 江直樹、樋口雅彦
  • Filing Date: 2008-11-14
• [Patent(Industrial Property Rights)] 磁気抵抗効果膜及びこれを具えた磁気抵抗効果素子、並びに磁気デバイス (2008)
  • Inventor(s): 赤井久純、小倉昌子、N.H. Long
  • Industrial Property Number: 2008-073917
  • Filing Date: 2008-09-18
• [Patent(Industrial Property Rights)] 電子状態計算法、電子状態計算装置、コ ンピュータプログラム、記録媒体 (2008)
  • Inventor(s): 草部浩一
  • Industrial Property Number: 2008-223813
  • Filing Date: 2008-09-01
• [Patent(Industrial Property Rights)] ハーフメタリック反強磁性体の調整方法 (2008)
  • Inventor(s): 赤井久純、小倉昌子、N.H. Long
  • Industrial Property Number: 2008-073917
  • Filing Date: 2008-03-21
• [Patent(Industrial Property Rights)] 電流磁気効果を利用した超高速スイッチング素子 (2007)
  • Inventor(s): 樋口克彦、樋口雅彦
  • Industrial Property Number: 2006-212395
  • Filing Date: 2007-08-02
• [Patent(Industrial Property Rights)] Current amplifying element and current amplification method (2007)
  • Inventor(s): K. Higuchi, M. Higuchi
  • Filing Date: 2007-08-02
• [Patent(Industrial Property Rights)] Electronic state calculation method, electronic state calculation device, computer program, and recording medium (2007)
  • Inventor(s): Koichi Kusakabe
  • Filing Date: 2007-03-02
• [Patent(Industrial Property Rights)] 時間依存シュレディンガー方程式の数値シミュレーション装置 (2006)
  • Inventor(s): 広瀬喜久治、後藤英和
  • Industrial Property Number: 2006-247367
  • Filing Date: 2006-09-12
• [Patent(Industrial Property Rights)] 赤井久純、小倉昌子、他 (2006)
  • Inventor(s): 反強磁性ハーフメタリック半導体
  • Industrial Property Number: 2006-219951
  • Filing Date: 2006-08-11
• [Patent(Industrial Property Rights)] スピン分極された白金を用いて反応を促進させる方法およびその利用 (2006)
  • Inventor(s): 笠井秀明, 中西寛, 津田宗幸
  • Industrial Property Number: 2006-176888
  • Filing Date: 2006-06-27
• [Patent(Industrial Property Rights)] 電子状態計算法、電子状態計算装置、コ ンピュータプログラム、及び記録媒体 (2006)
  • Inventor(s): 草部浩一
  • Industrial Property Number: 2006-148978
  • Filing Date: 2006-05-29
• [Patent(Industrial Property Rights)] 磁性を有するアルカリ土類金属窒化物とその製造方法 (2006)
  • Inventor(s): 下司雅章、草部浩一、長 柄一誠、鈴木直
  • Industrial Property Number: 2006-115018
  • Filing Date: 2006-04-18
• [Patent(Industrial Property Rights)] 赤井久純、小倉昌子 (2005)
  • Inventor(s): 反強磁性ハーフメタリック半導体およびその製造方法
  • Filing Date: 2005-09-09