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Study on theoretical chemistry to the relationship between DNA sequence and electronic conductivity.

Research Project

Project/Area Number 19350012
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKyushu University

Principal Investigator

AOKI Yuriko  Kyushu University, 大学院・総合理工学研究院, 教授 (10211690)

Co-Investigator(Renkei-kenkyūsha) GU Feng Long  華南師範大学, 化学&環境学院, 教授 (80404036)
IMAMURA Akira  広島国際学院大学, 工学部, 教授 (70076991)
NAKA Kazunari  広島大学, 大学院・理学研究科, 助教 (30314727)
Research Collaborator REN Yanliang  華中師範大学, 化学院, 助教
KORCHOWIEC Jacek  Jagiellonian大学, 化学部, 准教授
MAKOWSKI Marcin  Jagiellonian大学, 化学部, 助教
KIRTMAN Bernard  California大学, 化学生物学部, 教授
Project Period (FY) 2007 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥19,500,000 (Direct Cost: ¥15,000,000、Indirect Cost: ¥4,500,000)
Fiscal Year 2010: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
Fiscal Year 2009: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
Fiscal Year 2008: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2007: ¥9,100,000 (Direct Cost: ¥7,000,000、Indirect Cost: ¥2,100,000)
Keywords電子状態 / 生体高分子 / 導電性 / DNA / 塩基配列 / Elonation法 / 局所状態密度 / Elongation法 / 塩基配
Research Abstract

Band structures of DNA were examined using both highly accurate and efficient O (N) method and band extraction method that were developed in our laboratory. This treatment was applied to GC- and AT-DNAs of A- and B-types with and without counter ions to investigate the relationship between conductivity and molecular structures.

Report

(6 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report   Self-evaluation Report ( PDF )
  • 2008 Annual Research Report
  • 2007 Annual Research Report
  • Research Products

    (147 results)

All 2011 2010 2009 2008 2007 Other

All Journal Article (68 results) (of which Peer Reviewed: 62 results) Presentation (74 results) Book (4 results) Remarks (1 results)

  • [Journal Article] Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes2011

    • Author(s)
      G.Mazur, M.Makowski, R.l.Wlodarczyk, Y.Aoki
    • Journal Title

      Int.J.Quantum Chem. 111(4)

      Pages: 819-825

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dressed TDDFT Study of Low-Lying Electronic Excited Statesin Selected Linear Polyenes and Diphenylopolyenes2011

    • Author(s)
      G.Mazur, M.Makowski, R.l.Wlodarczyk, Y.Aoki
    • Journal Title

      Int.J.Quantum Chem.

      Volume: 114(4) Pages: 819-825

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010

    • Author(s)
      J.Korchowiec, P.D.Silva, M.Makowski, F.L.Gu, Y.Aoki
    • Journal Title

      Int.J.Quantum Chem. 110(12)

      Pages: 2130-2139

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method2010

    • Author(s)
      A.Pomogaeva, F.L.Gu, A.Imamura, Y.Aoki
    • Journal Title

      Theor.Chem.Acc. 125(3-6)

      Pages: 453-460

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field2010

    • Author(s)
      Y.Orimoto, F.L.Gu, J.Korchowiec, A.Imamura, Y.Aoki
    • Journal Title

      Theor.Chem.Acc. 125(3-6)

      Pages: 493-501

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method2010

    • Author(s)
      L.K.Yan, A.Pomogaeva, F.L.Gu, Y.Aoki
    • Journal Title

      Theor.Chem.Acc. 125(3-6)

      Pages: 511-520

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010

    • Author(s)
      M.Miura, Y.Aoki
    • Journal Title

      Mol.Phys. 108(2)

      Pages: 205-210

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010

    • Author(s)
      J.Korchowiec, P.D.Silva, M.Makowski, F.L.Gu, Y.Aoki
    • Journal Title

      Int.J.Quantum Chem.

      Volume: 110(12) Pages: 2130-2139

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010

    • Author(s)
      M. Miura, Y. Aoki
    • Journal Title

      Mol.Phys. 108(2)

      Pages: 205-210

    • Related Report
      2009 Self-evaluation Report
  • [Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010

    • Author(s)
      J.Korchowiec, P.Silva, M.Makowski, F.L.Gu, Y.Aoki
    • Journal Title

      Int. J. Quantum Chem. (in press)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons2010

    • Author(s)
      G.-T.Yu, W.Chen, F.L.Gu, Y.Aoki
    • Journal Title

      J. Comput. Chem. 31(4)

      Pages: 863-870

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method2010

    • Author(s)
      L.K.Yan, A.Pomogaeva, F.L.Gu, Y.Aoki
    • Journal Title

      Theor. Chem. Acc. 125(3-6)

      Pages: 511-520

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field2010

    • Author(s)
      Y.Orimoto, F.L.Gu, J.Korchowiec, A.Imamura, Y.Aoki
    • Journal Title

      Theor. Chem. Acc. 125(3-6)

      Pages: 493-501

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2, 1, 3-chalcogendiazoles by the elongation method2010

    • Author(s)
      A.Pomogaeva, F.L.Gu, A.Imamura, Y.Aoki
    • Journal Title

      Theor. Chem. Acc. 125(3-6)

      Pages: 453-460

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010

    • Author(s)
      M.Miura, Y.Aoki
    • Journal Title

      Mol. Phys. 108(2)

      Pages: 205-210

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Method for Linear Scaling2010

    • Author(s)
      Y.Aoki, F.L.Gu
    • Journal Title

      AIP full paper of the ICCMSE 2009 (in press)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons2009

    • Author(s)
      G.-T.Yu, W.Chen, F.L.Gu, Y.Aoki
    • Journal Title

      J.Comput.Chem. 31(4)

      Pages: 863-870

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2 : Formalism, Implementation and Efficiency2009

    • Author(s)
      M.Makowski, J.Korchowiec, F.L.Gu, Y.Aoki
    • Journal Title

      J.Comput.Chem. 31(8)

      Pages: 1733-1740

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling2009

    • Author(s)
      J.Korchowiec, J.Lewandowski, M.Makowski, F.L.Gu, Y.Aoki
    • Journal Title

      J.Comput.Chem. 3(15)

      Pages: 2515-2525

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009

    • Author(s)
      M.Miura, Y.Aoki
    • Journal Title

      J.Comput.Chem. 30(14)

      Pages: 2213-2230

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Generalized Elongation Method : From One-Dimension to Three-Dimension, International Conference of Computational Methods in Sciences and Engineering : Theory and Computation : Old Problems and New Challenge2009

    • Author(s)
      Y.Aoki, F.L.Gu
    • Journal Title

      International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009) (in press)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Method for Linear Scaling2009

    • Author(s)
      Y.Aoki, F.L.Gu
    • Journal Title

      AIP (in press)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009

    • Author(s)
      A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
    • Journal Title

      International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009) (in press)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Efficient algorithm for computing orbital energies within elongation method2009

    • Author(s)
      O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
    • Journal Title

      International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE2009) (in press)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method2009

    • Author(s)
      W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
    • Journal Title

      Chem.Phys.Lett. 474(1-3)

      Pages: 175-179

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Band Structures Built by the Elongation Method2009

    • Author(s)
      A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
    • Journal Title

      J.Chem.Phys. 130(19)

      Pages: 1941061-1941068

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers2009

    • Author(s)
      V.Pomogaev, F.L.Gu, A.Pomogaeva, Y.Aoki
    • Journal Title

      Int.J.Quantum Chem. 109(6)

      Pages: 1328-1340

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method2009

    • Author(s)
      W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
    • Journal Title

      J.Phys.Chem.C 113(19)

      Pages: 8447-8454

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Static (Hyper) polarizabilities for Polyimide by the Elongation Finite-Field Method2009

    • Author(s)
      G.-T.Yu, W.Chen, F.L.Gu, Y.Orimoto, Y.Aoki
    • Journal Title

      Mol.Phys. 107(1)

      Pages: 81-87

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods2009

    • Author(s)
      V.Pomogaev, A.Pomogaeva, Y.Aoki
    • Journal Title

      J.Phys.Chem.A 113(8)

      Pages: 1429-1433

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2 : Formalism, Implementation and Efficiency2009

    • Author(s)
      M. Makowski, J. Korchowiec, F. L. Gu, Y. Aoki
    • Journal Title

      J.Comput.Chem. 31(8)

      Pages: 1733-1740

    • Related Report
      2009 Self-evaluation Report
  • [Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009

    • Author(s)
      M.Miura, Y.Aoki
    • Journal Title

      J. Comput. Chem. 30(14)

      Pages: 2213-2230

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling2009

    • Author(s)
      J.Korchowiec, J.Lewandowski, M.Makowski, F.L.Gu, Y.Aoki
    • Journal Title

      J. Comput. Chem. 3(15)

      Pages: 2515-2525

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2 : Formalism, Implementation and Efficiency2009

    • Author(s)
      M.Makowski, J.Korchowiec, F.L.Gu, Y.Aoki
    • Journal Title

      J. Comput. Chem. 31(8)

      Pages: 1733-1740

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers2009

    • Author(s)
      V.Pomogaev, F.L.Gu, A.Pornogaeva, Y.Aoki
    • Journal Title

      Int. J. Quantum Chem. 109(6)

      Pages: 1328-1340

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube2009

    • Author(s)
      H.-L.Xu, F.-F.Wang, Z.-R.Li, B.-Q.Wang, D.Wu, W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
    • Journal Title

      J. Comput. Chem. 30(7)

      Pages: 1128-1134

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method2009

    • Author(s)
      W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
    • Journal Title

      Chem. Phys. Lett. 474(1-3)

      Pages: 175-179

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Band Structures Built by the Elongation Method2009

    • Author(s)
      A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
    • Journal Title

      J. Chem. Phys. 130(19)

      Pages: 1941061-8

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method2009

    • Author(s)
      W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
    • Journal Title

      J. Phys. Chem. C 113(19)

      Pages: 8447-8454

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Static(Hyper)polarizabilities for Polyimide by the Elongation Finite-Field Method2009

    • Author(s)
      G.-T.Yu, W.Chen, F.L.Gu, Y.Orimoto, Y.Aoki
    • Journal Title

      Mol. Phys. 107(1)

      Pages: 81-87

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostru ctured Single-Wall Nanotubes by the Elongation Method2009

    • Author(s)
      W. Chen, G. -T. Yu, F. L. Gu, Y. Aoki
    • Journal Title

      J. Phys. Chem. in press

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling2009

    • Author(s)
      J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, Y. Aoki
    • Journal Title

      J. Comput. Chem. in press

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Static (Hyper)polarizabilities for polyimide by the Elongation Finite-Field Method2009

    • Author(s)
      G. -T. Yu, W. Chen, F. L. Gu, Y. Orimoto, Y. Aoki
    • Journal Title

      Mol. Phys. in press

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube2009

    • Author(s)
      H. -L. Xu, F. -F. Wang, Z. -R. Li, B. -Q. Wang, D. Wu, W. Chen, G. -T. Yu, F. L. Gu, Y. Aoki
    • Journal Title

      J. Comput. Chem. in press

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods2009

    • Author(s)
      V. Pomogaev, Y. Aoki, A. Pomogaeva
    • Journal Title

      J. Phys. Chem. A 113(8)

      Pages: 1429-1433

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009

    • Author(s)
      M. Miura, Y. Aoki
    • Journal Title

      J. Comput. Chem. in press

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient analytical approach for predicting the Peierls distortion in molecular crystals2008

    • Author(s)
      M.Miura, Y.Orimoto, Y.Aoki
    • Journal Title

      Phys.Rev.B 77(16)

      Pages: 1651051-16510512

    • Related Report
      2010 Final Research Report
  • [Journal Article] Band structure built from oligomer calculations2008

    • Author(s)
      A.Pomogaeva, B.Kirtman, F.L.Gu, Y.Aoki
    • Journal Title

      J.Chem.Phys. 128(7)

      Pages: 741091-741097

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Band structure built from oligomer calculations2008

    • Author(s)
      A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
    • Journal Title

      J.Chem.Phys. 128(7)

      Pages: 0741091-7

    • Related Report
      2009 Self-evaluation Report
  • [Journal Article] Structures and Considerable Static First Hyperpolarizabilities : New Organic Alkalides(M+@n6adz)M'- (M, M' = Li, Na, K ; n=2, 3) with Cation Inside and Anion Outside of the Cage Complexants2008

    • Author(s)
      F. -F. Wang, Z. -R. Li, D. Wu, B. -Q. Wang, Z. -J. Li, W. Chen, G. -T. Yu, F. L. Gu, Y. Aoki
    • Journal Title

      J. Phys. Chem. B 112(4)

      Pages: 1090-1094

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers2008

    • Author(s)
      V. Pomogaev, F. L. Gu, A. Pomogaeva, Y. Aoki
    • Journal Title

      Int. J. Quantum Chem. 109(6)

      Pages: 1328-1340

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Lithium Salt Electride with an Excess Electron Pair#A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability2008

    • Author(s)
      F. Ma, Z. -R. Li, H. -L. Xu, Z. -J. Li, Z. -S. Li, Y. Aoki, F. L. Gu
    • Journal Title

      J. Phys. Chem. 112

      Pages: 11462-11467

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient analytical approach for predicting the Peierls distortion in molecular crystals2008

    • Author(s)
      A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
    • Journal Title

      J. Chem. Phys. 128

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Band Structure of Polymer Extracted from Oligomer Calculateons2008

    • Author(s)
      A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
    • Journal Title

      J.Chem.Phys 128

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Band Structure of Polymer Extracted from Oligomer Calculations, Computation in Modern Science and Engineering2007

    • Author(s)
      A.Pomogaeva, F.L.Gu, B.Kirtman, Y.Aoki
    • Journal Title

      Proceedings of the ICCMSE 2007 963(2)

      Pages: 118-121

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA, Computational Methods in Science and Engineering : Theory and Computation : Old Problems and New Challenge2007

    • Author(s)
      Y.Aoki, F.L.Gu, Y.Orimoto, S.Suhai, A.Imamura
    • Journal Title

      Lectures Presented at the ICCMSE 2007 963(1)

      Pages: 120-137

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block2007

    • Author(s)
      S.Ohnishi, Y.Orimoto, F.L.Gu, Y.Aoki
    • Journal Title

      J.Chem.Phys. 127(8)

      Pages: 847021-8470211

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene2007

    • Author(s)
      M.Miura, Y.Aoki, B.Champagne
    • Journal Title

      J.Chem.Phys. 127(8)

      Pages: 841031-8410316

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Strong Electron Correlation Effects on First- and Second-order Hyperpolarizabilities in Zwitterionic σ-conjugated Systems : its Dependence on Substituents, Conformations, Spacer Size, and Basis Sets2007

    • Author(s)
      Y.Orimoto, Y.Aoki
    • Journal Title

      J.Phys.Chem.A 111(33)

      Pages: 8241-8249

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Efficient and accurate calculations on the electronic structure of B-type poly (dG)-poly (dC) DNA by elongation method : First step toward the understanding of the biological properties of aperiodic DNA2007

    • Author(s)
      Y.Orimoto, F.L.Gu, A.Imamura, Y.Aoki
    • Journal Title

      J.Chem.Phys. 126(21)

      Pages: 2151041-2151047

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal2007

    • Author(s)
      S.Ohnishi, F.L.Gu, K.Naka, Y.Aoki
    • Journal Title

      Computing Letters 3(4)

      Pages: 231-241

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical studies on the adsorption of Si and C chains onto the unfaulted and faulted Si (111) surface2007

    • Author(s)
      R.Zhang, W.Q.Tian, F.L.Gu, Y.Aoki
    • Journal Title

      J.Phys.Chem.C 111(17)

      Pages: 6350-6356

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Structures and Large NLO Responses of New Electrides : Li-doped Fluorocarbon Chain2007

    • Author(s)
      H.-L.Xu, Z.-R.Li, D.Wu, B.-Q.Wang, Y.Li, F.L.Gu, Y.Aoki
    • Journal Title

      J.Am.Chem.Soc. 129(10)

      Pages: 2967-2970

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Efficient and accurate calculations on the electronic structure of B-type poly(dG)-poly(dC) DNA by elongation method : First step toward the understanding of the biological properties of aperiodic DNA2007

    • Author(s)
      Y. Orimoto, F. L. Gu, A. Imamura, Y. Aoki
    • Journal Title

      J.Chem.Phys. 126(21)

    • Related Report
      2009 Self-evaluation Report
  • [Journal Article] Elongation Method Applied to Aperiodic Systems-Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA2007

    • Author(s)
      Y. Aoki, F. L. Gu, Y. Orimoto, S. Suhai, A. Imamura
    • Journal Title

      Computational Methods in Science and Engineering : Theory and Computation : Old Problems and New Challenge, Lectures Presented at the ICCMSE 2007 963(1)

      Pages: 120-137

    • Related Report
      2009 Self-evaluation Report
  • [Journal Article] Efficient analytical approach for predicting the Peierls distortion in molecular crystals2007

    • Author(s)
      M. Miura, Y. Orimoto, Y. Aoki
    • Journal Title

      Phys. Rev. B 77(16)

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient and accurate calculations on the electronic structure of B-type poly(dG)-poly(dC)DNA by elongation method:First step toward the understanding of the biological properties of aperiodic DNA2007

    • Author(s)
      Y. Orimoto, F. L. Gu, A. Imamura, Y. Aoki
    • Journal Title

      J.Chem.Phys 126

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block2007

    • Author(s)
      S. Ohnishi, Y. Orimoto, F. L. Gu, Y. Aoki
    • Journal Title

      J.Chem.Phys 127

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Presentation] A highly accurate 3D-elongation method for Bio Systems2011

    • Author(s)
      Y.Aoki, F.L.Gu
    • Organizer
      The 51st Sanibel Symposium
    • Place of Presentation
      St.Simons Island (U.S.A)
    • Year and Date
      2011-02-28
    • Related Report
      2010 Final Research Report
  • [Presentation] A highly accurate 3D-elongation method for Bio Systems2011

    • Author(s)
      Y.Aoki
    • Organizer
      The 51nd Sanibel Symposium
    • Place of Presentation
      The King and Prince Golf & Beach Resort on St.Simons Island, Georgia
    • Year and Date
      2011-02-28
    • Related Report
      2010 Annual Research Report
  • [Presentation] Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems2010

    • Author(s)
      Y.Aoki, M.Makowski, O.Loboda, K.Liu, F.L.Gu
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu (U.S.A)
    • Year and Date
      2010-12-20
    • Related Report
      2010 Final Research Report
  • [Presentation] Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems2010

    • Author(s)
      Y.Aoki, M.Makowski, O.Loboda, K.Liu, F.L.Gu
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      KoKo Crater (Sheraton Waikiki)
    • Year and Date
      2010-12-20
    • Related Report
      2010 Annual Research Report
  • [Presentation] Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis2010

    • Author(s)
      Y.Aoki, P.Xie, A.Imamura, F.L.Gu
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu (U.S.A)
    • Year and Date
      2010-12-18
    • Related Report
      2010 Final Research Report
  • [Presentation] Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis2010

    • Author(s)
      Y.Aoki, P.Xie, A.Imamura, F.L.Gu
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      KoKo Crater (Sheraton Waikiki)
    • Year and Date
      2010-12-18
    • Related Report
      2010 Annual Research Report
  • [Presentation] Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems2010

    • Author(s)
      F.L.Gu, M.Makowski, J.Korchowiec, K.Liu, Y.Aoki
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu (U.S.A)
    • Year and Date
      2010-12-16
    • Related Report
      2010 Final Research Report
  • [Presentation] Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems2010

    • Author(s)
      F.L.Gu, M.Makowski, J.Korchowiec, K.Liu, Y.Aoki
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      KoKo Crater (Sheraton Waikiki)
    • Year and Date
      2010-12-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] Highly accurate O(N) method for Nano-Bio systems2010

    • Author(s)
      青木百合子
    • Organizer
      ICCMSE 2010
    • Place of Presentation
      Kos (Greece)
    • Year and Date
      2010-10-04
    • Related Report
      2010 Final Research Report
  • [Presentation] Highly accurate O(N) method for Nano-Bio systems2010

    • Author(s)
      Y.Aoki
    • Organizer
      ICCMSE 2010
    • Place of Presentation
      Psalidi, Kos
    • Year and Date
      2010-10-04
    • Related Report
      2010 Annual Research Report
  • [Presentation] 巨大生体分子の効率的超高精度電子状態計算2010

    • Author(s)
      K.Liu, F.L.Gu, M.Makowski, O.Loboda, 青木百合子
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-15
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] ナノチューブ、フラーレン-ポルフィリンワイヤ系の高精度電子状態とNLO特性2010

    • Author(s)
      O.Loboda, F.L.Gu, M.Makowski, K.Liu, 青木百合子
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] 高精度Linear-scaling-ELG法の開発と巨大系への応用2010

    • Author(s)
      青木百合子, F.L.Gu
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-14
    • Related Report
      2010 Final Research Report
  • [Presentation] 高精度Linear-caling-ELG法の開発と巨大系への応用2010

    • Author(s)
      青木百合子, F.L.Gu
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-14
    • Related Report
      2010 Annual Research Report
  • [Presentation] 生体高分子系の高精度電子状態計算のための3D-Elongation法の基礎と応用2010

    • Author(s)
      青木百合子
    • Organizer
      日本化学会第4回関東支部大会
    • Place of Presentation
      茨城
    • Year and Date
      2010-08-30
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] 非線形光学ナノ材料設計のための高精度電子状態計算法2010

    • Author(s)
      青木百合子
    • Organizer
      シンポジウム「電子状態理論の新機軸」
    • Place of Presentation
      岡崎
    • Year and Date
      2010-08-09
    • Related Report
      2010 Annual Research Report
  • [Presentation] Linear-scaling quantum chemistry approach-Elongation Method-High Speed & High Accuracy for Material Design2010

    • Author(s)
      Y.Aoki
    • Organizer
      女性研究者のエンパワーメントと新領域創成に向けた日米シンポジウム
    • Place of Presentation
      埼玉
    • Year and Date
      2010-07-06
    • Related Report
      2010 Annual Research Report
  • [Presentation] Generalized Elongation Method : From One-Dimension to Three-Dimension2009

    • Author(s)
      Y.Aoki, F.L.Gu
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009)
    • Place of Presentation
      Rhodes(Greece)
    • Year and Date
      2009-09-29
    • Related Report
      2010 Final Research Report
  • [Presentation] Elongation Method for Linear Scaling2009

    • Author(s)
      Y.Aoki, F.L.Gu
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
    • Place of Presentation
      Rhodes(Greece)
    • Year and Date
      2009-09-29
    • Related Report
      2010 Final Research Report
  • [Presentation] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009

    • Author(s)
      A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
    • Organizer
      International Conference of Comuptational Methods in Scienes and Engineering (ICCMSE 2009)
    • Place of Presentation
      Rhodes(Greece)
    • Year and Date
      2009-09-29
    • Related Report
      2010 Final Research Report
  • [Presentation] Efficient algorithm for computing orbital energies within elongation method2009

    • Author(s)
      O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009)
    • Place of Presentation
      Rhodes(Greece)
    • Year and Date
      2009-09-29
    • Related Report
      2010 Final Research Report
  • [Presentation] Generalized Elongation Method : From One-Dimension to Three-Dimension2009

    • Author(s)
      Y.Aoki, F.L.Gu
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
    • Place of Presentation
      ロードス(ギリシャ)
    • Year and Date
      2009-09-29
    • Related Report
      2009 Annual Research Report
  • [Presentation] Elongation Method for Linear Scaling2009

    • Author(s)
      Y.Aoki, F.L.Gu
    • Organizer
      International Conference of Comuptational Methods in Scienes and Engineering(ICCMSE 2009)
    • Place of Presentation
      ロードス(ギリシャ)
    • Year and Date
      2009-09-29
    • Related Report
      2009 Annual Research Report
  • [Presentation] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009

    • Author(s)
      A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
    • Organizer
      International Conference of Comuptational Methods in Scienes and Engineering(ICCMSE 2009)
    • Place of Presentation
      ロードス(ギリシャ)
    • Year and Date
      2009-09-29
    • Related Report
      2009 Annual Research Report
  • [Presentation] Efficient algorithm for computing orbital energies within elongation method2009

    • Author(s)
      O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
    • Organizer
      International Conference of Comuptational Methods in Scienes and Engineering(ICCMSE 2009)
    • Place of Presentation
      ロードス(ギリシャ)
    • Year and Date
      2009-09-29
    • Related Report
      2009 Annual Research Report
  • [Presentation] Elongation-TDHF法の開発と大規模一次元系への応用2009

    • Author(s)
      F.L.Gu, 吉澤輝高, 青木百合子
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-23
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] Elongation法による有限鎖からの超効率的バンド構造抽出と共役分子ワイヤ系への応用2009

    • Author(s)
      A.Pomogaeva, L.K.Yan, F.L.Gu, 青木百合子
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-23
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] Elongation法による擬一次元架橋金属錯体モデルの物性計算2009

    • Author(s)
      田坂清次, 吉澤輝高, F.L.Gu, 青木百合子
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] 物質設計のための二・三次元系用Generalized Elongation法の開発2009

    • Author(s)
      青木百合子, F.L.Gu
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-22
    • Related Report
      2010 Final Research Report
  • [Presentation] 物質設計のための二・三次元系用Generahzed Elongation法の開発2009

    • Author(s)
      青木百合子, F.L.Gu
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] 相対論的Elongation法による重原子を含む大規模一次元系の物性計算2009

    • Author(s)
      吉澤輝高, F.L.Gu, 青木百合子
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] 絡み合い高分子系に向けた超効率的量子化学計算2009

    • Author(s)
      青木百合子, F.L.Gu
    • Organizer
      第58回高分子討論会
    • Place of Presentation
      熊本
    • Year and Date
      2009-09-16
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] 高分子をターゲットにした分子軌道法2009

    • Author(s)
      青木百合子
    • Organizer
      第13回高分子計算機科学研究会講座
    • Place of Presentation
      東京
    • Year and Date
      2009-03-10
    • Related Report
      2010 Final Research Report
  • [Presentation] Generalized Elongation Method : From One-Dimension to Three-Dimension2009

    • Author(s)
      Y. Aoki, F. L. Gu
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering : Theory and Computation : Old Problems and New Challenge
    • Related Report
      2009 Self-evaluation Report
  • [Presentation] Theoretical study on nonlinear optical properties of metalloporphyrin arrays by elongation method2008

    • Author(s)
      L.K.Yan, A.Pomogaeva, F.L.Gu, Y.Aoki
    • Organizer
      The 10th Cross Straits Symposium (CSS-10)
    • Place of Presentation
      福岡
    • Year and Date
      2008-11-14
    • Related Report
      2010 Final Research Report
  • [Presentation] Theoretical study on nonlinear optical properties of metalloporphyrin arrays by elongation method2008

    • Author(s)
      L. K. Yan, A. Pomogaeva, F. L. Gu, Y. Aoki
    • Organizer
      The 10th Cross Straits Symposium (CSS-1O)
    • Place of Presentation
      福岡
    • Year and Date
      2008-11-14
    • Related Report
      2008 Annual Research Report
  • [Presentation] Functional design of π-conjugated oligomers by end-substitution2008

    • Author(s)
      K. Ide, Y. Aoki
    • Organizer
      The 10th Cross Straits Symposium (CSS-1O)
    • Place of Presentation
      福岡
    • Year and Date
      2008-11-14
    • Related Report
      2008 Annual Research Report
  • [Presentation] Efficient band structure construction for composite BxCyNz nanotubes2008

    • Author(s)
      A.Pomogaeva, B.Kirtman, F.L.Gu, Y.Aoki
    • Organizer
      The 10th Cross Straits Symposium (CSS-10)
    • Place of Presentation
      福岡
    • Year and Date
      2008-11-13
    • Related Report
      2010 Final Research Report
  • [Presentation] Efficient band structure construction for composite BxCyNz nanotubes2008

    • Author(s)
      A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
    • Organizer
      The 10th Cross Straits Symposium (CSS-1O)
    • Place of Presentation
      福岡
    • Year and Date
      2008-11-13
    • Related Report
      2008 Annual Research Report
  • [Presentation] 一般化並列Elongation 法の開発とDNA・タンパク質への応用2008

    • Author(s)
      Y.L.Ren, F.L.Gu, M.Makowski, J.Korchowviec, 青木百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-27
    • Related Report
      2010 Final Research Report
  • [Presentation] Elongation法を用いた高分子内過剰電子移動による非線形光学特性解析2008

    • Author(s)
      G. -T. Yu, W. Chen, F. L. Gu, 青木 百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] 一般化並列Elongation法の開発とDNA・タンパク質への応用2008

    • Author(s)
      Y. L. Ren, F. L. Gu, M. Makowski, J. Korchowviec, 青木 百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] 量子化学計算による末端制御したπ共役系分子鎖スタック導電体の設計2008

    • Author(s)
      井手健太, 三浦雅典, 青木百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] 高スピン型ベンゼノイド縮環炭化水素系の設計2008

    • Author(s)
      久冨 悠, 青木 百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-26
    • Related Report
      2008 Annual Research Report
  • [Presentation] A Theoretical Study on the Nonlinear Optical Properties of π-Conjugated Porphyrin Arrays2008

    • Author(s)
      L. K. Yan, A. Pomogaeva, F. L. Gu, Y. Aoki
    • Organizer
      Theory and Applications of Computational Chemistry 2008 (TACC 2008)
    • Place of Presentation
      上海(中国)
    • Year and Date
      2008-09-26
    • Related Report
      2008 Annual Research Report
  • [Presentation] Elongation 法を用いた電子スペクトル計算のためのMD法2008

    • Author(s)
      V.Pomogaev, A.Pomogaeva, F.L.Gu, 青木百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2010 Final Research Report
  • [Presentation] Generalized Elongation 法の開発と応用2008

    • Author(s)
      F.L.Gu, Y.L.Ren, 青木百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2010 Final Research Report
  • [Presentation] 有限系から無限系バンド構造構築法と含重原子分子集合系への応用2008

    • Author(s)
      A.Pomogaeva, F.L.Gu, B.Kirtman, 青木百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2010 Final Research Report 2008 Annual Research Report
  • [Presentation] ポルフィリン分子ワイヤーの効率的電子状態計算と伝導性・磁性・NLO特性2008

    • Author(s)
      L. K. Yan, A. Pomogaeva, F. L. Gu, 青木百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] 局在軌道を利用した効率的な分子励起波動関数計算理論の開発2008

    • Author(s)
      三浦 雅典, 青木 百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] Elongation法を用いた電子スペクトル計算のためのMD法2008

    • Author(s)
      V. Pomogaev, A. Pomogaeva, F. L. Gu, 青木 百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] Elongation法によるドープされたBNナノチューブの電子状態と導電性・NLO特性2008

    • Author(s)
      W. Chen, G. -T. Yu, A. Pomogaeva, F. L. Gu, 青木 百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] Generalized Elongation法の開発と応用2008

    • Author(s)
      F. L. Gu, Y. L. Ren, 青木百合子
    • Organizer
      第2回分子科学討論会2008
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method2008

    • Author(s)
      W. Chen, G. -T. Yu, Y. Orimoto, F. L. Gu, Y. Aoki
    • Organizer
      Chinese Chemical Society 2008(CCS 2008)
    • Place of Presentation
      天津(中国)
    • Year and Date
      2008-07-15
    • Related Report
      2008 Annual Research Report
  • [Presentation] Theoretical Study on Static (Hyper) polarzabilities for Polymide by the Elongation Finite-Field Method2008

    • Author(s)
      G. -T. Yu, W. Chen, Y. Orimoto, F. L. Gu, Y. Aoki
    • Organizer
      Chinese Chemical Society 2008(CCS 2008)
    • Place of Presentation
      天津(中国)
    • Year and Date
      2008-07-14
    • Related Report
      2008 Annual Research Report
  • [Presentation] O(N) Quantum Chemistry Approach to Gigantic Systems by the Elongation Method2008

    • Author(s)
      Y.Aoki, F.L.Gu, M.Makowski, J.Korchowiec
    • Organizer
      Current Trends in Theoretical Chemistry V (CTTC V)
    • Place of Presentation
      Krakow (Poland)
    • Year and Date
      2008-07-09
    • Related Report
      2010 Final Research Report
  • [Presentation] 0(N) Quantum Chemistry Approach to Gigantic Systems by the Elongation Method2008

    • Author(s)
      Y. Aoki, F. L. Gu, M. Makowski, J. Korchowiec
    • Organizer
      Current Trends in Theoretical Chemistry V(CTTC V)
    • Place of Presentation
      クラクフ(ポーランド)
    • Year and Date
      2008-07-09
    • Related Report
      2008 Annual Research Report
  • [Presentation] Elongation cutoff technique : an efficient sparse matrix algebra approach to linear scaling2008

    • Author(s)
      J.Lewandowski, M.Makowski, J.Korchowiec, Y.Aoki, F.L.Gu
    • Organizer
      Current Trends in Theoretical Chemistry V (CTTC V)
    • Place of Presentation
      Krakow (Poland)
    • Year and Date
      2008-07-07
    • Related Report
      2010 Final Research Report
  • [Presentation] Elongation cutoff technique : an efficient sparse matrix algebra approach to linear scaling2008

    • Author(s)
      J. Lewandowski, M. Makowski, J. Korchowiec, Y. Aoki, F. L. Gu
    • Organizer
      Current Trends in Theoretical Chemistry V (CTTC V)
    • Place of Presentation
      クラクフ(ポーランド)
    • Year and Date
      2008-07-07
    • Related Report
      2008 Annual Research Report
  • [Presentation] A new strategy to design nonlinear optical materials2008

    • Author(s)
      F. L. Gu, Y. Aoki, Z. -R. Li
    • Organizer
      Current Trends in Theoretical Chemistry V (CTTC V)
    • Place of Presentation
      クラクフ(ポーランド)
    • Year and Date
      2008-07-07
    • Related Report
      2008 Annual Research Report
  • [Presentation] Efficient Band Structure Calculations of Molecular Chains Including Heavy Atoms2008

    • Author(s)
      A.Pomogaeva, V.Pomogaev, Y.Aoki
    • Organizer
      International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)
    • Place of Presentation
      東京
    • Year and Date
      2008-06-19
    • Related Report
      2010 Final Research Report
  • [Presentation] Statistical method to build molecular electronic spectra with applying MD2008

    • Author(s)
      V.Pomogaev, Y.Aoki
    • Organizer
      International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)
    • Place of Presentation
      東京
    • Year and Date
      2008-06-19
    • Related Report
      2010 Final Research Report
  • [Presentation] Efficient Band Structure Calculations of Molecular Chains Including Heavy Atoms2008

    • Author(s)
      A. Pomogaeva, V. Pomogaev, Y. Aoki
    • Organizer
      International Symposium on Multi-scale Simulations of Biological and Soft Materials(MSBSM 2008)
    • Place of Presentation
      東京
    • Year and Date
      2008-06-19
    • Related Report
      2008 Annual Research Report
  • [Presentation] Statistical method to build molecular electronic spectra withapplying MD2008

    • Author(s)
      V. Pomogaev, Y. Aoki
    • Organizer
      International Symposium on Multi-scale Simulations of Biological and Soft Materials(MSBSM 2008)
    • Place of Presentation
      東京
    • Year and Date
      2008-06-19
    • Related Report
      2008 Annual Research Report
  • [Presentation] 線形応笄時間依存密度汎関数法を用いた高分子系の光誘起機能の解析と設計2008

    • Author(s)
      三浦 雅典, 青木 百合子
    • Organizer
      第57回高分子学会年次大会
    • Place of Presentation
      横浜
    • Year and Date
      2008-05-28
    • Related Report
      2008 Annual Research Report
  • [Presentation] Band structure Calculations For Quasi-one-Dimensional Systems By The Elongation Method2007

    • Author(s)
      A.Pomogaeva, B.Kirtman, F.L.Gu, Y.Aoki
    • Organizer
      9th Cross Straits Symposium on Materioals, Energy and Environmental Engineering (CSS9)
    • Place of Presentation
      Pohang (Korea)
    • Year and Date
      2007-11-21
    • Related Report
      2010 Final Research Report
  • [Presentation] NLO material design of organic crystals by Elongation method2007

    • Author(s)
      Y.Aoki, S.Ohnishi, F.L.Gu
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007)
    • Place of Presentation
      Corfu (Greece)
    • Year and Date
      2007-09-29
    • Related Report
      2010 Final Research Report
  • [Presentation] Band Structure of Polymer Extracted from Oligomer Calculations2007

    • Author(s)
      A.Pomogaeva, F.L.Gu, B.Kirtman, Y.Aoki
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007)
    • Place of Presentation
      Corfu (Greece)
    • Year and Date
      2007-09-26
    • Related Report
      2010 Final Research Report
  • [Presentation] Large-scale computation by Elongation method and its application to NLO material design2007

    • Author(s)
      青木百合子
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007)
    • Place of Presentation
      Corfu (Greece)
    • Year and Date
      2007-09-26
    • Related Report
      2010 Final Research Report
  • [Presentation] Elongation法による巨大系の計算-DNAの導電性解析2007

    • Author(s)
      青木百合子、折本裕一、Gu FengLong
    • Organizer
      第1回分子科学討論会2007
    • Place of Presentation
      仙台
    • Year and Date
      2007-09-18
    • Related Report
      2010 Final Research Report 2007 Annual Research Report
  • [Presentation] 有限系電子状態からのab initioエネルギーバンドの構築と有機導体設計への応用2007

    • Author(s)
      Pomogaeva Anna、Gu FengLong、Kirtman Bernard、青木百合子
    • Organizer
      第1回分子科学討論会2007
    • Place of Presentation
      仙台
    • Year and Date
      2007-09-17
    • Related Report
      2010 Final Research Report
  • [Presentation] Band structure built from oligomer calculations by the elongation method2007

    • Author(s)
      A.Pomogaeva, F.L.Gu, B.Kirtman, Y.Aoki
    • Organizer
      VIII International Conference ATOMIC AND MOLECULAR PULSED LASERS (AMPL 2007)
    • Place of Presentation
      Tomsk (Russia)
    • Year and Date
      2007-09-10
    • Related Report
      2010 Final Research Report
  • [Presentation] 高分子の超効率的電子状態計算法-Elongation 法-の開発2007

    • Author(s)
      青木百合子、大西真一、折本裕一、Gu Feng Long
    • Organizer
      第56回高分子学会年次大会
    • Place of Presentation
      京都
    • Year and Date
      2007-05-30
    • Related Report
      2010 Final Research Report
  • [Presentation] 局所状態密度の高速演算によるDNA・有機高分子材料の効率的機能設計2007

    • Author(s)
      折本裕一、Gu Feng Long、青木百合子
    • Organizer
      第56回高分子学会年次大会
    • Place of Presentation
      京都
    • Year and Date
      2007-05-30
    • Related Report
      2010 Final Research Report
  • [Book] Elongation Method : TOWARDS LINEAR SCALING FOR ELECTRONIC STRUCTURE OF RANDOM POLYMERS AND OTHER QUASILINEAR MATERIALS (Linear-Scaling Techniques in Computational Chemistry and Physics, Methods and Applications, Series : Challenges and Advances in Computational Chemistry and Physics, Vol.13)(edited by Robert Zalesny, Manthos G.G.Papadopoulos, Paul G.G.Mezey, Jerzy Leszczynski)2011

    • Author(s)
      F.L.Gu, B.Kirtman, Y.Aoki
    • Publisher
      Springer
    • Related Report
      2010 Final Research Report
  • [Book] Elongation method and its applications to NLO materials (Chemical Modeling : Applications and Theory, Volume 7)(edited by M.Springborg)2010

    • Author(s)
      F.L.G, Y.Aoki
    • Publisher
      Royal Society of Chemistry
    • Related Report
      2010 Final Research Report
  • [Book] Elongation Method : TOWARDS LINEAR SCALING FOR ELECTRONIC STRUCTURE OF RANDOM POLYMERS AND OTHER QUASILINEAR MATERIALS, Chemical Modelling Volume 7 ed by Manthos Papadopoulos2010

    • Author(s)
      F.L.Gu, B.Kirtman, Y.Aoki
    • Publisher
      Chemical Modelling
    • Related Report
      2010 Annual Research Report
  • [Book] Elongation method and its applications to NLO materials, Chemical Modeling : Applications and Theory, Volume 7, ed by Springborg, Royal Society of Chemistry2010

    • Author(s)
      F.L.Gu, Y.Aoki
    • Publisher
      Royal Society of Chemistry
    • Related Report
      2010 Annual Research Report
  • [Remarks] ホームページ等

    • Related Report
      2010 Final Research Report

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Published: 2007-04-01   Modified: 2016-04-21  

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