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Development of order-N DFT methods and the application on nano materials

Research Project

Project/Area Number 17064017
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionNational Institute for Materials Science

Principal Investigator

OHNO Takahisa  National Institute for Materials Science, 計算科学センター, センター長 (30344435)

Co-Investigator(Kenkyū-buntansha) MIYAZAKI Tsuyoshi  独立行政法人物質・材料研究機構, 計算科学センター, 主幹研究員 (50354147)
KINO Hiori  独立行政法人物質・材料研究機構, 計算科学センター, 主任研究員 (70282605)
NISHINO Masamichi  独立行政法人物質・材料研究機構, 計算科学センター, 主任研究員 (80391217)
NARA Jun  独立行政法人物質・材料研究機構, 計算科学センター, 主任研究員 (30354145)
TATEYAMA Yoshitaka  独立行政法人物質・材料研究機構, MANA, 若手独立研究者 (70354149)
Co-Investigator(Renkei-kenkyūsha) OZAKI Taisuke  北陸先端科学技術大学院・大学, 先端融合領域研究院, 准教授 (70356723)
Project Period (FY) 2005 – 2008
Project Status Completed (Fiscal Year 2008)
Budget Amount *help
¥40,200,000 (Direct Cost: ¥40,200,000)
Fiscal Year 2008: ¥10,600,000 (Direct Cost: ¥10,600,000)
Fiscal Year 2007: ¥10,000,000 (Direct Cost: ¥10,000,000)
Fiscal Year 2006: ¥10,400,000 (Direct Cost: ¥10,400,000)
Fiscal Year 2005: ¥9,200,000 (Direct Cost: ¥9,200,000)
Keywords第一原理 / ナノ物質 / 大規模第一原理計算 / オーダーN法 / 膜タンパク質 / イオンチャネル / 励起エネルギー / TDDFT / スピンクロスオーバー / 相転移 / オーダーN手法 / 大域的安定構造探索 / 伝導特性解析シミュレーション / 有機単分子架橋系 / 酸化還元反応 / 生体系、DNA / 拡張アンサンブル法 / 実時間開発TDDFT / 反応経路探索法
Research Abstract

第一原理オーダーN手法の開発を初めとして、安定構造・反応経路探索、伝導特性解析、励起状態解析等のナノ物質の解析に有効な量子論的な計算科学的手法を構築し、生体系を含むナノ物質への適用を進め、量子ドット系に対する2万原子規模の大規模第一原理計算の実現、蛋白質の安定構造、固体表面ダイナミクス、分子架橋系の新規伝導機能、水溶液中の金属酸化物の酸化還元等、ナノ物質の新規な物性・機能に関する理解と知見を獲得した。

Report

(5 results)
  • 2008 Annual Research Report   Final Research Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • Research Products

    (141 results)

All 2009 2008 2007 2006 2005 Other

All Journal Article (61 results) (of which Peer Reviewed: 45 results) Presentation (77 results) Book (2 results) Remarks (1 results)

  • [Journal Article] Transport Properties for Biphenyl-Based Molecular Junction system - Electrode-Metal Dependence2009

    • Author(s)
      Hisashi Kondo
    • Journal Title

      J. Phys. Cond. Matt. 21

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics study of thermal expansion and compression of spin-crossover solids by a microscopic model of elastic interactions2009

    • Author(s)
      M. Nishino
    • Journal Title

      Phys. Rev. B. 79

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamical property of nucleation in spin crossover depending on the system boundary2009

    • Author(s)
      M. Nishino
    • Journal Title

      J. Phys. Conf. Ser. 148

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] New type of ordering process with volume change of molecules in the spin-crossover transition, and its new aspects of dynamical processes2009

    • Author(s)
      S. Miyashita
    • Journal Title

      J. Phys. Conf. Ser. 148

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Excited State Carbene Formation from UV irradiated Diazomethane2009

    • Author(s)
      H. Lee
    • Journal Title

      The Journal of Organic Chemistry 74

      Pages: 562-567

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response2009

    • Author(s)
      C. Hu
    • Journal Title

      Journal of Physics : Condensed Matter 21

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The Energetics of hutcluster self-assembly in Ge/Si(001) from linear-scaling DFT calculations2008

    • Author(s)
      T. Miyazaki, D. R. Bowler, M. J. Gillan and T. Ohno
    • Journal Title

      J. Phys. Soc. Jpn 77

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Accuracy of order-N DFT calculations on DNA systems using CONQUEST2008

    • Author(s)
      T. Otsuka, T. Miyazaki, T. Ohno, D. R. Bowler and M. J. Gillan
    • Journal Title

      J. Phys. Condens. Matter20

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Formation mechanism of one-dimentional Si island on H/Si(001) surface2008

    • Author(s)
      J. Nara, H. Kajiyama, T. Hashizume, Y. Suwa, S. Heike, S. Matsuura, T. Hitosugi and T. Ohno
    • Journal Title

      Phys. Rev. Lett 100

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron transport in a pai-stacking molecular chain2008

    • Author(s)
      W. T. Geng, M. Oda, J. Nara, H. Kondo, and T. Ohno
    • Journal Title

      J. Phys. Chem 112

      Pages: 2795-2800

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dependence of the conduction of a single biphenyl dithiol molecule on the dihedral angle between the phenyl rings and its application to a nano-rectifier2008

    • Author(s)
      H. Kondo, J. Nara, H. Kino, and T. Ohno
    • Journal Title

      J. Chem. Phys 128

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Ge-induced (1 x 2) surface reconstruction on GaAs(001) : A precursor to As segregation2008

    • Author(s)
      Akihiro Ohtake
    • Journal Title

      Phys. Rev. B 77

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] End-Group Dependence of Transport Properties for Biphenyl Based Molecular Junction System2008

    • Author(s)
      Hisashi Kondo
    • Journal Title

      Jpn J. Appl. Phys. 47

      Pages: 4792-4798

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Transport Properties of Iron-porphyrine Molecule Sandwiched between Au surfaces2008

    • Author(s)
      Hisashi Kondo
    • Journal Title

      Appl. Surf. Sci. 254

      Pages: 7985-7988

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Fluorine diffusion assisted by diffusing silicon on the Si(111)-(7x7) surface2008

    • Author(s)
      Y. Fujikawa
    • Journal Title

      J. Chem. Phys. 129

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001)from Linear-Scaling DFT Calculations2008

    • Author(s)
      Tsuyoshi Miyazaki
    • Journal Title

      J. Phys. Soc. Jpn. 77

    • NAID

      110007021653

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST2008

    • Author(s)
      T. Otsuka
    • Journal Title

      J. Phys. : Condens. Matter 20

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST2008

    • Author(s)
      A. S. Torralba
    • Journal Title

      J. Phys. : Condens. Matter 20

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics and Transfer Integral Investigations of an Elastic Anharmonic Model for Phonon-Induced Spin Crossover2008

    • Author(s)
      K. Boukheddaden
    • Journal Title

      Phys. Rev. Lett. 100

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Monte Carlo simulation of pressure-induced phase transitions in spin-crossover materials2008

    • Author(s)
      Y. Konishi
    • Journal Title

      Phys. Rev. Lett. 100

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Realization of the mean-field universality class in spin-crossover materials2008

    • Author(s)
      S. Miyashita
    • Journal Title

      Phys. Rev. B. 77

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] CCSD Calculations on C14, C18, and C22 Carbon Clusters2008

    • Author(s)
      S. Arulmozhiraja
    • Journal Title

      J. Chem. Phys. 128

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Attractive Tetraceno[2,3-b]thiophene Derivatives for organic Transistor Applications : A Theoretical Analysis2008

    • Author(s)
      S. Arulmozhiraja
    • Journal Title

      J. Phys. Chem. C 112

      Pages: 16561-16567

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Carbon Nanotube Motors Driven by Carbon Nanotube2008

    • Author(s)
      Y. Takagi
    • Journal Title

      J. Chem. Phys. 128

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] ナノマテリアルシミュレーションと今後の展開2008

    • Author(s)
      大野隆央
    • Journal Title

      日本計算工学会『計算工学』 13

      Pages: 24-27

    • NAID

      10021151185

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Formation mechanism of one-dimensional Si islahd on H/Si (001) surface2008

    • Author(s)
      Jun Nara, et. al.
    • Journal Title

      Phys. Rev. Lett 100

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dependence of the Conduction of a Single Biphenyl Dithiol Molecule on the Dihedral Angle between the Phenyl Rings and its Application to a Nano-rectifier2008

    • Author(s)
      Hisashi Kondo, et. al.
    • Journal Title

      J. Chem. Phys. 128

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study of the initial oxidation processes on the Si (001) surface2008

    • Author(s)
      Norihiko Takahashi, et. al.
    • Journal Title

      Surf. Sci. 602

      Pages: 768-777

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron Transport in a pai-Stacking Molecular Chain2008

    • Author(s)
      W. T. Geng, et. al.
    • Journal Title

      J. Phys. Chem. B 112

      Pages: 2795-2800

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Linear-scaling DFT calculations with the CONQUEST code2007

    • Author(s)
      D.R. Bowler, A.S. Torralba, T. Miyazaki, T. Ohno, and M. J. Gillan
    • Journal Title

      Psi-K NewsLetter 81

      Pages: 55-68

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Miyashita, Simple 2D model for the elastic origin of cooperativity among spin states of spin-crossover complexes2007

    • Author(s)
      M. Nishino, K. Boukheddaden, Y. Konishi, and S
    • Journal Title

      Phys. Rev. Lett 98

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Free energy calculation of water addition coupled to reduction of aqueous RuO40-2007

    • Author(s)
      Y. Tateyama, J. Blumberger, T. Ohno, and M. Sprik
    • Journal Title

      J. Chem. Phys 126

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] "Simple Two-Dimensional Model for the Elastic Origin of Cooperativity among Spin States of Spin-Crossover Complexes"2007

    • Author(s)
      M. Nishino, et. al.
    • Journal Title

      Phys. Rev. Lett. 98

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Order-N first-principles calculations with the CONQUEST code2007

    • Author(s)
      M. J. Gillan
    • Journal Title

      COMPUTER PHYSICS COMMUNICATIONS 177

      Pages: 14-18

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DFT calculations of Ge(105): local basis sets and O (N) methods2007

    • Author(s)
      T. Miyazaki
    • Journal Title

      Phys. Rev. B 76

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Linear-scaling DFT calculations with the CONQUEST code2007

    • Author(s)
      D. R. Bowler
    • Journal Title

      Psi-K NewsLetter 81

      Pages: 55-68

    • Related Report
      2007 Annual Research Report
  • [Journal Article] Free energy calculation of water addition coupled to reduction of aqueous RuO4-2007

    • Author(s)
      Y. Tateyama
    • Journal Title

      J. Chem. Phys. 126

      Pages: 204506-204506

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Probing the Sub-Monolayer Morphology Change in Epitaxial Growth: A Simulation Study2007

    • Author(s)
      M. Itoh
    • Journal Title

      Appl. Phys. Lett. 90

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Study on Dielectric Properties of Amorphous High-k Materials2007

    • Author(s)
      H. Momida
    • Journal Title

      Jpn. J. Appl. Phys. 46

      Pages: 3255-3260

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dielectric Constants of Amorphous Hafnium Aluminates: First-Principles Study2007

    • Author(s)
      H. Momida
    • Journal Title

      Phys. Re. B. 75

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Link Molecule Method for Quantum Mechnical/Molecular Mechnical Hybrid Simulations2007

    • Author(s)
      Y. Nakamura
    • Journal Title

      J. Comp. Phys. 225

      Pages: 1985-1993

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Growth of Noble Metal Nanostructures on the Bi Nanoline Surface: A First-Principles Study2007

    • Author(s)
      H. Koga
    • Journal Title

      Materials Science and Engineering B 140

      Pages: 160-165

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Study of the Stability of Atomic Ag Lines Epitaxial to Self-Assembled Bi Nanoline2007

    • Author(s)
      H. Koga
    • Journal Title

      J. Phys. Condens. Matter 19

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Study of the Geometry of Ag Nanowires Growing on a Self-Assembled Bi Nanoline2007

    • Author(s)
      H. Koga
    • Journal Title

      J. Phys. Condens. Matter 19

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multiregional hybrid method and its application : formation of an atomic protrusion at an atomic force microscope tip apex2006

    • Author(s)
      Y. Nakamura, N. Takahashi, T. Uda, and T. Ohno
    • Journal Title

      Phys. Rev. Lett 97

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Real-time propagation TD- DFT study on the ringopening trans- formation of the photoexcited crystalline benzene2006

    • Author(s)
      Y. Tateyama, N. Oyama, T. Ohno, and Y. Miyamoto
    • Journal Title

      J. Chem. Phys 124

      Pages: 124507-124507

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Recent progress with large-scale ab initio calculations : the CONQUEST code2006

    • Author(s)
      D.R.Bowler, R.Choudhury, M.J.Gillan, T.Miyazaki
    • Journal Title

      phys. stat. sol. (b) 243

      Pages: 989-1000

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Contact-structure dependence of transport properties of a single organic molecule between Au electrodes2006

    • Author(s)
      H.Kondo, H.Kino, J.Nara, T.Ozaki, T.Ohno
    • Journal Title

      Phys. Rev. B 73

      Pages: 235323-235323

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Multiregional Hybrid Method and Its Application : Formation of an Atomic Protrusion at an Atomic Force Microscope Tip Apex2006

    • Author(s)
      Y.Nakamura, N.Takahashi, T.Uda, T.Ohno
    • Journal Title

      Phys. Rev. Lett 97

      Pages: 86103-86103

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Study on Adsorption of Thiophenethiolate Molecule on Au(111) Surface2006

    • Author(s)
      S.Higai, J.Nara, T.Ohno
    • Journal Title

      Surface Science 600

      Pages: 685-692

    • Related Report
      2006 Annual Research Report
  • [Journal Article] First-principles study of Ag adsorption on the H-passivated Si(001) surface with Bi nanoline2006

    • Author(s)
      H.Koga, T.Ohno
    • Journal Title

      Phys. Rev. B 74

      Pages: 125405-125405

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Study on Dielectric Response of Amorphous Alumina2006

    • Author(s)
      H.Momida, T.Hamada, Y.Takagi, T.Yamamoto, T.Uda, T.Ohno
    • Journal Title

      Phys. Rev. B 73

      Pages: 54108-54108

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Effects of Nitrogen Atom Doping on Dielectric Constants of Hf-based Gate Oxides2006

    • Author(s)
      H.Momida, T.Hamada, T.Yamamoto, T.Uda, N.Umezawa, T.Chikyow, K.Shiraishi, T.Ohno
    • Journal Title

      Appl. Phy. Lett 88

      Pages: 112903-112903

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Real-Time Propagation Time-Dependent Density Functional Theory Study on the Ring-Opening Transformation of the Photoexcited Crystalline Benzene2006

    • Author(s)
      Y.Tateyama, N.Oyama, T.Ohno, Y.Miyamoto
    • Journal Title

      J. Chem. Phys 124

      Pages: 124507-124507

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Clustering of high-spin molecules in spin-crossover systems and magnetic ordering in the process of thermal dilution of a photoinduced magnetic ordered state2006

    • Author(s)
      M.Nishino, K.Boukheddaden, S.Miyashita, F.Varret
    • Journal Title

      Phys. Rev. B 74

      Pages: 214416-214416

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Dynamical properties of photoinduced magnetism and spin-crossover phenomena in Prussian Blue Analogs -photoinduced thermal hysteresis of magnetization-2006

    • Author(s)
      M.Nishino, K.Boukheddaden, S.Miyashita, F.Varret
    • Journal Title

      Solid State Phenomena 112

      Pages: 73-73

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Magnetic Properties and Metastable states in Spin-Crossover Transition of Co-Fe Prussian Blue Analogues2006

    • Author(s)
      Y.Konishi, H.Tokoro, M.Nishino, S.Miyashita
    • Journal Title

      J. Phys. Soc. Japan 75

      Pages: 11460-11460

    • NAID

      110004852764

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Recent progress with large-scale ab initio calculations : the CONQUEST code2006

    • Author(s)
      D.R.Bowler, R.Choudhury, M.J.Gillan, T.Miyazaki
    • Journal Title

      Physica Status Solidi(b) 243

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Real-time propagation TDDFT study on the ring-opening transformation of the photoexcited crystalline benzene2006

    • Author(s)
      Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, Yoshiyuki Miyamoto
    • Journal Title

      Journal of Chemical Physics 124

      Pages: 124507-124507

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Structures of a peptide fragment of β2-microglobulin studied by replica-exchange molecular dynamics simulations---towards the understanding of the mechanism of amyloid formation2005

    • Author(s)
      M.Nishino, Y.Sugita, T.Yoda, Y.Okamoto
    • Journal Title

      FEBS Letters 579・24

      Pages: 5425-5429

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Theoretical study on adsorption of thiophenthiolate on Au(111) surface2005

    • Author(s)
      Shinichi Higai, Jun Nara, Takahisa Ohno
    • Journal Title

      Surface Science 600・3

      Pages: 685-692

    • Related Report
      2005 Annual Research Report
  • [Presentation] 第一原理MDによるダイヤモンド電極/水溶液界面の構造および電子状態2009

    • Author(s)
      館山佳尚
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学
    • Year and Date
      2009-03-30
    • Related Report
      2008 Annual Research Report
  • [Presentation] 第一原理計算によるビフェニル分子架橋系の伝導特性2009

    • Author(s)
      近藤恒
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学
    • Year and Date
      2009-03-29
    • Related Report
      2008 Annual Research Report
  • [Presentation] TDDFTによる非断熱結合係数の全電子計算手法2009

    • Author(s)
      胡春平
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学
    • Year and Date
      2009-03-28
    • Related Report
      2008 Annual Research Report
  • [Presentation] Investigation on Ge induced GaAs(001)-(1x2) structure2009

    • Author(s)
      J. Nara
    • Organizer
      American Physical Society 2009 March Meeting
    • Place of Presentation
      ピッツバーグ国際会議場(アメリカ)
    • Year and Date
      2009-03-18
    • Related Report
      2008 Annual Research Report
  • [Presentation] Ab initio free energy approach to redox reaction in solution and on solid/solution interface / Ab initio free energy approach to redox reaction in solution and on solid/solution interface2009

    • Author(s)
      Y. Tateyama
    • Organizer
      2009 WPI-AIMR annual workshop
    • Place of Presentation
      蔵王ロイヤルホテル
    • Year and Date
      2009-03-05
    • Related Report
      2008 Annual Research Report
  • [Presentation] Ab initio MD study on redox reactions in electrolyte solution of DSSC / Ab initio MD study on redox reactions in electrolyte solution of DSSC2009

    • Author(s)
      Y. Tateyama
    • Organizer
      MANA International symposium 2009
    • Place of Presentation
      つくばエポカル
    • Year and Date
      2009-02-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] Quantum simulations on nano-structured materials2009

    • Author(s)
      T. Ohno
    • Organizer
      Japan-Germany JST-DFG Workshop on Nanoelectronics
    • Place of Presentation
      Kyoto, Japan
    • Year and Date
      2009-01-23
    • Related Report
      2008 Final Research Report
  • [Presentation] 電解質溶液中電子移動反応の第一原理シミュレーション2009

    • Author(s)
      館山佳尚
    • Organizer
      特定領域「量子デザイン」A02班ミニワークショップ
    • Place of Presentation
      大阪大学産業科学研究所
    • Year and Date
      2009-01-16
    • Related Report
      2008 Annual Research Report
  • [Presentation] Free energies of redox (electron transfer) reactions of iodides in solution / Free energies of redox (electron transfer) reactions of iodides in solution2009

    • Author(s)
      Y. Tateyama
    • Organizer
      14th International Workshop on Computational Physics and Materials Science
    • Place of Presentation
      ICTP, Trieste, Italy
    • Year and Date
      2009-01-09
    • Related Report
      2008 Annual Research Report
  • [Presentation] Large-scale DFT calculations on DNA systems with the order-N DFT program CONQUEST2009

    • Author(s)
      T. Otsuka
    • Organizer
      14th International Workshop on Computational Physics and Material Science
    • Place of Presentation
      トリエステ(イタリア)
    • Related Report
      2008 Annual Research Report
  • [Presentation] 光誘起相転移現象を示すスピンクロスオーバー系の境界条件によるドメイン形成ダイナミクスの相違2009

    • Author(s)
      西野正理
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大
    • Related Report
      2008 Annual Research Report
  • [Presentation] DNAの構造と電子状態に対するオーダーN法DFT計算32009

    • Author(s)
      大塚教雄
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学
    • Related Report
      2008 Annual Research Report
  • [Presentation] アモルファスアルミナの電子・原子構造に対する酸素空孔の効果 : 第一原理計算2009

    • Author(s)
      籾田浩義
    • Organizer
      第56回応用物理学関係連合講演会
    • Place of Presentation
      筑波大学
    • Related Report
      2008 Annual Research Report
  • [Presentation] Overestimation of excitation energy in DFT and TDDFT calculation / Overestimation of excitation energy in DFT and TDDFT calculation2008

    • Author(s)
      館山佳尚
    • Organizer
      次世代ナノ情報機能・材料グループ成果報告会
    • Place of Presentation
      仙台、東北大金研
    • Year and Date
      2008-12-11
    • Related Report
      2008 Annual Research Report
  • [Presentation] DFT/TDDFTにおける励起エネルギー「過大」評価問題2008

    • Author(s)
      館山佳尚
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] 時間依存密度汎関数法による非断熱結合係数の厳密な計算式および精度の検証2008

    • Author(s)
      胡春平
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] 鉄中の水素-欠陥相互作用に関する第一原理計算2008

    • Author(s)
      籾田浩義
    • Organizer
      日本金属学会2008年秋期大会
    • Place of Presentation
      熊本大学
    • Year and Date
      2008-09-23
    • Related Report
      2008 Annual Research Report
  • [Presentation] 有機自己組織化膜絶縁層とゲート電極の界面電子状態2008

    • Author(s)
      小田将人
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      立教大学
    • Year and Date
      2008-09-22
    • Related Report
      2008 Annual Research Report
  • [Presentation] 金電極に挟まれたビフェニル分子の伝導特性-分子電極間相互作用の役割-2008

    • Author(s)
      近藤恒
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学
    • Year and Date
      2008-09-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] 三ハロゲン化物イオン溶液に関する第一原理分子動力学シミュレーション2008

    • Author(s)
      館山佳尚
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      盛岡、岩手大学
    • Year and Date
      2008-09-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] Ab-initio MD Methods for Free Energies of Chemical Reactions Coupled to Electron Transfer2008

    • Author(s)
      Y. Tateyama
    • Organizer
      World Association of Theoretical and Computational Chemists (WATOC) 2008
    • Place of Presentation
      Sydney
    • Year and Date
      2008-09-14
    • Related Report
      2008 Annual Research Report
  • [Presentation] Ab initio study on hydrogen-defect interaction in alpha-Fe and its role in hydrogen embrittlement2008

    • Author(s)
      H. Momida
    • Organizer
      2008 International Hydrogen Conference
    • Place of Presentation
      Grand Teton, WY, USA
    • Year and Date
      2008-09-10
    • Related Report
      2008 Annual Research Report
  • [Presentation] Ab initio molecular dynamics study on iodide redox (electron transfer) reactions in solution2008

    • Author(s)
      Y. Tateyama
    • Organizer
      The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
    • Place of Presentation
      日本未来館(Tokyo)
    • Year and Date
      2008-06-06
    • Related Report
      2008 Annual Research Report
  • [Presentation] Overestimation of excitation energy in DFT and TDDFT calculations2008

    • Author(s)
      Y. Tateyama
    • Organizer
      International Conference on Quantum Simulators and Design 2008
    • Place of Presentation
      日本未来館 (Tokyo)
    • Year and Date
      2008-06-01
    • Related Report
      2008 Annual Research Report
  • [Presentation] Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response / Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response2008

    • Author(s)
      C. Hu
    • Organizer
      International Conference on Quantum Simulators and Design 2008
    • Place of Presentation
      日本未来館 (Tokyo)
    • Year and Date
      2008-06-01
    • Related Report
      2008 Annual Research Report
  • [Presentation] GaAs(001)-(1x2)-Ge吸着構造2008

    • Author(s)
      大竹晃浩, ほか
    • Organizer
      第55回応用物理学関係連合講演会
    • Place of Presentation
      日本大学(千葉県船橋市)
    • Year and Date
      2008-03-27
    • Related Report
      2007 Annual Research Report
  • [Presentation] 金電極に挟まれたビフェニル分子の伝導特性-接続原子依存性-2008

    • Author(s)
      近藤恒, ほか
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学(大阪府東大阪市)
    • Year and Date
      2008-03-26
    • Related Report
      2007 Annual Research Report
  • [Presentation] Theoretical Study on F atom diffusion on Si(111)surface2008

    • Author(s)
      Jun Nara, et. al.
    • Organizer
      American Physical Society 2008 March Meeting
    • Place of Presentation
      Morial Convention Center(NewOrleans, USA)
    • Year and Date
      2008-03-11
    • Related Report
      2007 Annual Research Report
  • [Presentation] 第一原理計算から見た鉄中の水素ー空孔・欠陥相互作用2008

    • Author(s)
      館山佳尚
    • Organizer
      水素脆化研究の基盤構築フォーラム
    • Place of Presentation
      上智大学、千代田区
    • Year and Date
      2008-03-07
    • Related Report
      2007 Annual Research Report
  • [Presentation] "Simple Model of Spin Crossover with Intra and Intermolecular Potentials for the Elastic Origin of Cooperativity-temperature, pressure, and photo-excitation effects-"2008

    • Author(s)
      Masamichi Nishino
    • Organizer
      International Workshop, Phase transition and Dynamical properties of Spin Transition Materials (PDSTM2008), Bordeaux,
    • Place of Presentation
      ICMCB institute of the University of Bordeaux, France
    • Year and Date
      2008-01-16
    • Related Report
      2007 Annual Research Report
  • [Presentation] Large-scale DFT calculations on biological systems with the CONQUEST code2008

    • Author(s)
      T. Miyazaki
    • Organizer
      The 11th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      高雄(台湾)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Large-scale DFT calculations with the CONQUEST code2008

    • Author(s)
      T. Miyazaki
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2008
    • Place of Presentation
      クレタ(ギリシャ)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Large-scale DFT calculations on biological systems using a linear-scaling DFT code CONQUEST2008

    • Author(s)
      T. Miyazaki
    • Organizer
      1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] Large-scale electronic structure study of the ion pathway in gramicidin A channel2008

    • Author(s)
      M. Todorovic
    • Organizer
      International Conference on Quantum Simulators and Design (QSD2008)
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] Efficient and accurate algorithm for exchange-correlation forces with GGA functionals2008

    • Author(s)
      A. S. Torralba
    • Organizer
      International Conference on Quantum Simulators and Design (QSD2008)
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] プルシアンブルーやスピンクロスオーバー化合物で発現する新奇物性の理論・計算による研究2008

    • Author(s)
      M. NISHINO
    • Organizer
      学際物質科学研究会「ナノ分子磁性体の化学・物理・応用」
    • Place of Presentation
      筑波大総合研究棟
    • Related Report
      2008 Annual Research Report
  • [Presentation] Phase transitions caused by long-range interactions in spin-crossover systems2008

    • Author(s)
      M. NISHINO
    • Organizer
      International Workshop on Novel Aspects of Phase Transitions
    • Place of Presentation
      Koshiba Hall, Tokyo Univ.
    • Related Report
      2008 Annual Research Report
  • [Presentation] Spin-crossover phenomena in macro and nanoscale systems2008

    • Author(s)
      西野正理
    • Organizer
      次世代ナノ情報機能・材料グループ成果報告会
    • Place of Presentation
      東北大学金属材料研究所
    • Related Report
      2008 Annual Research Report
  • [Presentation] Static and dynamical features of thermal expansion and compression of spin-crossover systems2008

    • Author(s)
      M. NISHINO
    • Organizer
      ICMM 2008
    • Place of Presentation
      Convitto della Calza, Florence, Italy
    • Related Report
      2008 Annual Research Report
  • [Presentation] Dynamical properties of photoinduced phenomena in spin-crossover systems from the view point of elastic interactions2008

    • Author(s)
      M. NISHINO
    • Organizer
      PIPT2008
    • Place of Presentation
      Media Center of Osaka City University
    • Related Report
      2008 Annual Research Report
  • [Presentation] Transport Properties for Biphenyl-Based Molecular Junction System : End-Group Dependence2008

    • Author(s)
      H. Kondo
    • Organizer
      International Conference on Quantum Simulators and Design 2008 (QSD 2008)
    • Place of Presentation
      Tokyo
    • Related Report
      2008 Annual Research Report
  • [Presentation] Linear Scaling DFT Calculations with Petascale Computers2008

    • Author(s)
      M. J. Gillan
    • Organizer
      International Conference on Quantum Simulators and Design 2008 (QSD 2008)
    • Place of Presentation
      Tokyo
    • Related Report
      2008 Annual Research Report
  • [Presentation] Using Petascale Computers to Simulate Complex Nanosystems over Long Time-Scales2008

    • Author(s)
      M. J. Gillan
    • Organizer
      The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
    • Place of Presentation
      Tokyo
    • Related Report
      2008 Annual Research Report
  • [Presentation] Si-H Group Elimination Effect on the Properties of SiOCH Films : Theoretical Study2008

    • Author(s)
      Nobuo Tajima
    • Organizer
      2008 International Conference on Solid State Devices and Materials (SSMD)
    • Place of Presentation
      Tsukuba
    • Related Report
      2008 Annual Research Report
  • [Presentation] Transport Properties for Biphenyl-Based Molecular Junction System2008

    • Author(s)
      H. Kondo
    • Organizer
      5th Int. Symposium on Surface Science and Nanotechnology (ISSS-5)
    • Place of Presentation
      Tokyo
    • Related Report
      2008 Annual Research Report
  • [Presentation] 自己形成ビスマス細線を利用した銀ナノワイヤの成長 : 第一原理計算2008

    • Author(s)
      古賀裕明
    • Organizer
      第69回応用物理学会学術講演会
    • Place of Presentation
      中部大学
    • Related Report
      2008 Annual Research Report
  • [Presentation] DNAの構造と電子状態に対するオーダーN法DFT計算22008

    • Author(s)
      大塚教雄
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学
    • Related Report
      2008 Annual Research Report
  • [Presentation] DNAの構造と電子状態に対するオーダーN法DFT計算22008

    • Author(s)
      大塚教雄
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Related Report
      2008 Annual Research Report
  • [Presentation] 静水圧下のα-(BEDT-TTF)2I3の第一原理電子状態2008

    • Author(s)
      木野日織/KINO Hiori
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学本部キャンパル,大阪府東大阪市,日本(Japan)
    • Related Report
      2007 Annual Research Report
  • [Presentation] 静水圧下のα-(BEDT・TTF)2I3の電子状態2008

    • Author(s)
      木野日織/KINO Hiori
    • Organizer
      強相関電子物性理論研究会
    • Place of Presentation
      湯河原荘,神奈川県足柄下郡湯河原,日本(Japan)
    • Related Report
      2007 Annual Research Report
  • [Presentation] Novel First-Principles Molecular Dynamics Method for Free Energy Analysis of Redox Reaction2008

    • Author(s)
      Y.Tateyama
    • Organizer
      MANA International Symposium 2008
    • Place of Presentation
      NIMS, Tsukuba
    • Related Report
      2007 Annual Research Report
  • [Presentation] Theoretical Stutdy of nanosize current switching device, using styrene molecule on H-terminated Si(100)surfaces2007

    • Author(s)
      Masato Oda, et. al.
    • Organizer
      9th International Conference on Atomically Controlled Surfaces
    • Place of Presentation
      University of Tokyo(Tokyo,Japan)
    • Year and Date
      2007-11-11
    • Related Report
      2007 Annual Research Report
  • [Presentation] Transport Properties of Iron-porphyrin Complexes Sandwiched between Au Surfaces2007

    • Author(s)
      Hisashi Kondo, et. al.
    • Organizer
      9th International Conference on Atomically Controlled Surfaces
    • Place of Presentation
      University of Tokyo(Tokyo,Japan)
    • Year and Date
      2007-11-11
    • Related Report
      2007 Annual Research Report
  • [Presentation] Si(111)表面上のF原子拡散2007

    • Author(s)
      奈良純, ほか
    • Organizer
      平成19年度東北大学電気通信研究所共同プロジェクト研究会
    • Place of Presentation
      パレス松島(宮城県宮城郡松島町)
    • Year and Date
      2007-10-26
    • Related Report
      2007 Annual Research Report
  • [Presentation] "光誘起相転移現象を示すスピンクロスオーバー系の弾性的相互作用による協力現象の解析"2007

    • Author(s)
      西野正理, 他
    • Organizer
      日本物理学会2007年 秋季大会
    • Place of Presentation
      北海道大学
    • Year and Date
      2007-09-21
    • Related Report
      2007 Annual Research Report
  • [Presentation] ナノ電流スイッチに関する理論的研究2007

    • Author(s)
      小田将人, ほか
    • Organizer
      日本物理学会 第62回年次大会
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2007-09-21
    • Related Report
      2007 Annual Research Report
  • [Presentation] First-principles investigations of molecular functions2007

    • Author(s)
      T. Ohno
    • Organizer
      Asian consortium on computational materials science(ACCMS-4)
    • Place of Presentation
      Seoul, Korea
    • Year and Date
      2007-09-15
    • Related Report
      2008 Final Research Report
  • [Presentation] Siに挟まれたSiO2薄膜の電子状態計算2007

    • Author(s)
      奈良純, ほか
    • Organizer
      2007年秋季 第68回応用物理学会学術講演会
    • Place of Presentation
      北海道工業大学(札幌市)
    • Year and Date
      2007-09-04
    • Related Report
      2007 Annual Research Report
  • [Presentation] アモルファスAl2O3中における水素の存在状態に関する理論的検討2007

    • Author(s)
      浅利裕介, ほか
    • Organizer
      2007年秋季 第68回応用物理学会学術講演会
    • Place of Presentation
      北海道工業大学(札幌市)
    • Year and Date
      2007-09-04
    • Related Report
      2007 Annual Research Report
  • [Presentation] "光により誘起される磁気秩序およびスピンクロスオーバーのダイナミクス"2007

    • Author(s)
      西野正理
    • Organizer
      JST CREST 「高度情報処理・通信の実現に向けたナノ構造体材料の制御」 理論から探る磁性科学の展望
    • Place of Presentation
      東大院理
    • Year and Date
      2007-08-02
    • Related Report
      2007 Annual Research Report
  • [Presentation] A DFT study on the structural stability of Ge 3D nanostructures on Si(001) using CONQUEST2007

    • Author(s)
      T. Miyazaki
    • Organizer
      CECAM
    • Place of Presentation
      Lyon, France
    • Year and Date
      2007-08-01
    • Related Report
      2008 Final Research Report
  • [Presentation] A DFT study on the structural stability of Ge 3D nanostructures on Si (001) using CONQUEST2007

    • Author(s)
      T. Miyazaki
    • Organizer
      Linear-scaling ab initio calculations: applications and future directions (CECAM)
    • Place of Presentation
      Lyon (France)
    • Related Report
      2007 Annual Research Report
  • [Presentation] Developments and applications of a linear-scaling DFT code CONQUEST2007

    • Author(s)
      T. Miyazaki
    • Organizer
      Foundations and Applications of the Density Functional Theory
    • Place of Presentation
      Kashiwa (Japan)
    • Related Report
      2007 Annual Research Report
  • [Presentation] DNAの構造と電子状態に対するオーダーN法DFT計算2007

    • Author(s)
      大塚教雄
    • Organizer
      第1回分子科学討論会2007
    • Place of Presentation
      仙台
    • Related Report
      2007 Annual Research Report
  • [Presentation] DNAの構造と電子状態に対するオーダーN法第一原理計算2007

    • Author(s)
      大塚教雄
    • Organizer
      日本物理学会第62回年次秋季大会
    • Place of Presentation
      札幌
    • Related Report
      2007 Annual Research Report
  • [Presentation] DNA構造計算に向けたオーダーN法第一原理計算2007

    • Author(s)
      大塚教雄
    • Organizer
      第21回分子シミュレーション討論会
    • Place of Presentation
      金沢
    • Related Report
      2007 Annual Research Report
  • [Presentation] Electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$2007

    • Author(s)
      木野日織/KINO Hiori
    • Organizer
      asian10
    • Place of Presentation
      広島大学学士会館,東広島市鏡山一丁目,日本(Japan)
    • Related Report
      2007 Annual Research Report
  • [Presentation] Electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$2007

    • Author(s)
      木野日織/KINO Hiori
    • Organizer
      分子性ゼロギャップ物質の新物性
    • Place of Presentation
      京都大学基礎物理学研究所,京都市左京区北白川追分町,日本(Japan)
    • Related Report
      2007 Annual Research Report
  • [Presentation] Mn分子,Mn-oxyde clusterのQMC計算2007

    • Author(s)
      木野日織/KINO Hiori
    • Organizer
      大規模・高精度電子状態計算手法に関する研究会
    • Place of Presentation
      (独)物質・材料研究機構並木共同研究棟4階大ゼミナール室,茨城県つくば市,日本(Japan)
    • Related Report
      2007 Annual Research Report
  • [Presentation] 第一原理量子モンテカルロ法におけるMnダイマー,Mn酸化物クラスターの研究2007

    • Author(s)
      木野日織/KINO Hiori
    • Organizer
      2007年日本物理学会秋季大会
    • Place of Presentation
      北海道大学,北海道札幌市,日本(Japan)
    • Related Report
      2007 Annual Research Report
  • [Presentation] 電子移動に伴う結合開裂・形成反応向けの第一原理自由エネルギー計算手法の開発2007

    • Author(s)
      館山佳尚
    • Organizer
      「次世代ナノ情報機能・材料」成果報告会
    • Place of Presentation
      東京大学小柴ホール、文京区
    • Related Report
      2007 Annual Research Report
  • [Presentation] Density-functional constrained molecular dynamics energy gap(DF-CMD-EG)method for free energy calculation of chemical reaction coupled to electron transfer2007

    • Author(s)
      Y.Tateyama
    • Organizer
      FADFT2007
    • Place of Presentation
      ISSP, The University of Tokyo, Kashiwa
    • Related Report
      2007 Annual Research Report
  • [Presentation] Water addition along with reduction of aqueous ruthenium complexes by ab initio free energy calculation method for bond breaking/formation coupled to electron transfer2007

    • Author(s)
      Y. Tateyama, J. Blumberger, T. Ohno, M. Sprik
    • Organizer
      American Chemical Society 234th national meeting&exposition
    • Place of Presentation
      Boston Convention & Exhibition Center, Boston, MA
    • Related Report
      2007 Annual Research Report
  • [Presentation] 酸化還元反応に対するab initio自由エネルギー計算手法の開発2007

    • Author(s)
      館山佳尚、J. Blumberger, 大野隆央, M. Sprik
    • Organizer
      第一回分子科学討論会
    • Place of Presentation
      東北大学、仙台
    • Related Report
      2007 Annual Research Report
  • [Presentation] DFT/TDDFT計算による励起エネルギー過大評価問題2007

    • Author(s)
      館山佳尚、大塚教雄、L. Bernasconi, M. Sprik
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学、札幌
    • Related Report
      2007 Annual Research Report
  • [Presentation] Computational electrochemistry:電気化学反応に対する新規第一原理アプローチ2007

    • Author(s)
      館山佳尚
    • Organizer
      東大物性研短期研究会「物性化学のフロンティア2007」
    • Place of Presentation
      東京大学物性研究所
    • Related Report
      2007 Annual Research Report
  • [Presentation] Structures of a peptide fragment of β2-microglobulin studied by replica-exchange molecular dynamics simulations2005

    • Author(s)
      M. Nishino, Y. Sugita, T. Yoda, and Y. Okamoto
    • Organizer
      First NIMS-U Penn Materials Workshop
    • Place of Presentation
      NIMS, Japan
    • Year and Date
      2005-04-18
    • Related Report
      2008 Final Research Report
  • [Book] 『計算工学』特集「ペタスケールコンピューティング」2008

    • Author(s)
      大野隆央
    • Publisher
      日本計算工学会
    • Related Report
      2008 Final Research Report
  • [Book] DNAの大規模DFT計算2008

    • Author(s)
      宮崎剛、大塚教雄
    • Publisher
      固体物理
    • Related Report
      2008 Final Research Report
  • [Remarks] ホームページ等

    • URL

      http://www.nims.go.jp/cmsc/fps1/index.html

    • Related Report
      2008 Final Research Report

URL: 

Published: 2005-04-01   Modified: 2018-03-28  

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