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Development of accelerated quantum dynamics theory

Research Project

Project/Area Number 18066016
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionWaseda University

Principal Investigator

NAKAI Hiromi  Waseda University, 理工学術院, 教授 (00243056)

Co-Investigator(Kenkyū-buntansha) 菊池 那明  早稲田大学, 理工学術院, 助手 (00434283)
今村 穣  早稲田大学, 理工学術院, 助教 (60454063)
星野 稔  早稲田大学, 理工学術院, 助手 (10409675)
山内 佑介  早稲田大学, 理工学術院, 助手 (40409678)
Co-Investigator(Renkei-kenkyūsha) IMAMURA Yutaka  早稲田大学, 理工学術院, 助教 (60454063)
KOBAYASHI Masato  早稲田大学, 理工学術院, 講師 (40514469)
SATO Takeshi  早稲田大学, 理工学術院, 講師 (30507091)
KIKUCHI Yasuaki  早稲田大学, 理工学術院, 助手 (00434283)
ATSUMI Teruo  早稲田大学, 理工学術院, 助手 (30514210)
Project Period (FY) 2006 – 2009
Project Status Completed (Fiscal Year 2009)
Budget Amount *help
¥19,200,000 (Direct Cost: ¥19,200,000)
Fiscal Year 2009: ¥3,300,000 (Direct Cost: ¥3,300,000)
Fiscal Year 2008: ¥5,600,000 (Direct Cost: ¥5,600,000)
Fiscal Year 2007: ¥5,800,000 (Direct Cost: ¥5,800,000)
Fiscal Year 2006: ¥4,500,000 (Direct Cost: ¥4,500,000)
Keywords核 / 電子軌道理論 / 非経験的分子動力学法 / 分割統治電子相関法 / エネルギー密度解析 / 局所応答分散力法 / 凍結軌道解析 / 核・電子軌道理論 / 量子効果 / 高速化 / 高精度化 / 量子ダイナミックス / AIMD法 / 電子状態理論計算 / NOMO法
Research Abstract

The present study presented the theoretical development of electronicstructure calculations for large systems. The theoretical treatment for quantum dynamics of nuclei was developed based on the nuclear orbital plus molecular orbital (NOMO) theory. The energy density analysis (EDA) techniques were improved for effective analysis of the electronic-structure calculations of real systems.

Report

(6 results)
  • 2009 Annual Research Report   Final Research Report ( PDF )
  • 2008 Annual Research Report   Self-evaluation Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • Research Products

    (210 results)

All 2010 2009 2008 2007 2006

All Journal Article (108 results) (of which Peer Reviewed: 96 results) Presentation (94 results) Book (8 results)

  • [Journal Article] Time-dependent Hartree-Fock frequencydependent polarizability calculation applied to divide-and-conquer electronic structure method2010

    • Author(s)
      T. Touma, M. Kobayashi, H. Nakai
    • Journal Title

      Chem. Phys. Lett. 485(1-3)

      Pages: 247-252

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and timedependent density functional theory calculations with Gaussian basis functions2010

    • Author(s)
      T. Akama, H. Nakai
    • Journal Title

      J. Chem. Phys. 132(5)

      Pages: 541041-11

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions2010

    • Author(s)
      Y. Imamura, A. Takahashi, T. Okada, T. Ohno, H. Nakai
    • Journal Title

      Phys. Rev. B 81(11)

      Pages: 1151361-7

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Application of real-time time-dependent density functional theory with the CV-B3LYP functional to core excitations2010

    • Author(s)
      T. Akama, Y. Imamura, H. Nakai
    • Journal Title

      Chem. Lett. 39(4)

      Pages: 407-409

    • NAID

      10027179733

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization2010

    • Author(s)
      T. Atsumi, H. Nakai
    • Journal Title

      Chem. Phys. Lett. 490(1-3)

      Pages: 102-108

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method2010

    • Author(s)
      T.Touma, M.Kobayashi, H.Nakai
    • Journal Title

      Chem.Phys.Lett. 485

      Pages: 247-252

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions2010

    • Author(s)
      T.Akama, H,Nakai
    • Journal Title

      J.Chem.Phys 132

      Pages: 0541041-11

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions2010

    • Author(s)
      Y.Imamuta, A.Takahashi, T.Okada, T.Ohno, H.Nakai
    • Journal Title

      Phys.Rev.B 81

      Pages: 1151361-7

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on bond-switching in 1,6-dihydro-6a-thia-1,6-diazapentalene(10-S-3)systems compared with corresponding oxygen analogues2010

    • Author(s)
      T.Atsumi, T.Abe, K.-y. Akiba, H.Nakai
    • Journal Title

      Bull.Chem.Soc.Jpn. (in press)

    • NAID

      10027174361

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Application of real-time time-dependent density functional theory with the CV-B3LYP functional to core excitations2010

    • Author(s)
      T.Akama, Y.Imamura, H.Nakai
    • Journal Title

      Chem.Lett. 39

      Pages: 407-409

    • NAID

      10027179733

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization2010

    • Author(s)
      T.Atsumi, H.Nakai
    • Journal Title

      Chem.Phys.Lett. 490

      Pages: 102-108

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study of hypervalent bonds in 1,6-diazadiydro-and 1,6-dioxadihydrohetero(6aX) pentalene (10-S-3) systems (X=14-16 groups)2010

    • Author(s)
      T.Atsumi, T.Abe, K.-y. Akiba, H.Nakai
    • Journal Title

      Bull.Chem.Soc.Jpn. (in press)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Implementation of divide-and-conquer electronic structure code to GAMESS program package2009

    • Author(s)
      M. Kobayashi, T. Akama, H. Nakai
    • Journal Title

      J. Comput. Chem. Jpn. 8(1)

      Pages: 1-12

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] One-body energy decomposition schemes revisited: Assessment of Mulliken-, grid-, and conventional energy density analyses2009

    • Author(s)
      Y. Kikuchi, Y. Imamura, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. 109(11)

      Pages: 2464-2473

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory2009

    • Author(s)
      M. Kobayashi, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. 109(10)

      Pages: 2227-2237

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electronic temperature in divide-andconquer electronic structure calculation revisited: Assessment and improvement of self-consistent field convergence2009

    • Author(s)
      T. Akama, M. Kobayashi, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. 109(12)

      Pages: 2706-2713

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Extension of frozen orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory2009

    • Author(s)
      Y. Imamura, T. Baba, H. Nakai
    • Journal Title

      Chem. Lett. 38(6)

      Pages: 528-529

    • NAID

      10025122558

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Extension of density functional theory to nuclear orbital plus molecular orbital theory: Self-consistent field calculations with the Colle- Salvetti electron-nucleus correlation functional2009

    • Author(s)
      Y. Imamura, Y. Tsukamoto, H. Kiryu, H. Nakai
    • Journal Title

      Bull. Chem. Soc. Jpn. 82(9)

      Pages: 1133-1139

    • NAID

      10025321710

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations2009

    • Author(s)
      M. Kobayashi, H. Nakai
    • Journal Title

      J. Chem. Phys. 131(11)

      Pages: 1141081-9

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Density functional method including weak interactions: dispersion coefficients based on the local response approximation2009

    • Author(s)
      T. Sato, H. Nakai
    • Journal Title

      J. Chem. Phys. 131(22)

      Pages: 2241041-12

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH_22009

    • Author(s)
      H.Hirate, Y.Saito, I.Nakaya, H.Sawai, H.Yukawa, M.Morinaga, T.Baba, H.Nakai
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 2793-2800

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory2009

    • Author(s)
      M.Kobayashi, H.Nakai
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 2227-2237

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic temperature in divide-and-conquer electronic siructure calculation revisited : Assessment and improvement of self-consistent field convergence2009

    • Author(s)
      T.Akama, M.Kobayashi, H.Nakai
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 2706-2713

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of frozen orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory2009

    • Author(s)
      Y.Imamura, T.Baba, H.Nakai
    • Journal Title

      Chem.Lett. 38

      Pages: 528-529

    • NAID

      10025122558

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of density functional theory to nuclear orbital plus molecular orbital theory : Self-consistent field calculations with the Colle-Salvetti electron-nucleus correlation functional2009

    • Author(s)
      Y.Imamura, Y.Tsukamoto, H.Kiryu, H.Nakai
    • Journal Title

      Bull.Chem.Soc.Jpn. 82

      Pages: 1133-1139

    • NAID

      10025321710

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations2009

    • Author(s)
      M.Kobayashi, H.Nakai
    • Journal Title

      J.Chem.Phys. 131

      Pages: 1141081-9

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH_42009

    • Author(s)
      H.Hirate, Y.Saito, I.Nakaya, H.Sawai, H.Yukawa, M.Morinaga, H.Nakai
    • Journal Title

      Int.J.Quant.Chem. 110(in press)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional method including weak interactions : dispersion coefficients based on the local response approximation2009

    • Author(s)
      T.Sato, H.Nakai
    • Journal Title

      J.Chem.Phys. 131

      Pages: 2241041-12

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (hinokitiol), and protonated 4-isopropyltropolone in acetonitrile2009

    • Author(s)
      M.Hojo, T.Ueda, M.Ike, K.Okamura, T.Sugiyama, M.Kobayashi, H.Nakai
    • Journal Title

      J.Chem.Eng.Data (in press)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Implementation of divide-and-conquer (DC) electronic structure code to GAMESS program package2009

    • Author(s)
      M. Kobayashi, T. Akama, H. Nakai
    • Journal Title

      J. Comput. Chem. Jpn. 8

      Pages: 1-12

    • NAID

      10028164270

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional study for sugar-base correlation of nucleoside cytidine and its fragments2009

    • Author(s)
      S. Saha, F. Wang, T, Tsuchimochi, A. Nakata, Y. Imamura, H. Nakai
    • Journal Title

      Bull. Chem. Soc. Jpn. 82

      Pages: 187-795

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] One-body energy decomposition schemes revisited : Assessment of Mulliken-, grid-, and conventional energy density analyses2009

    • Author(s)
      Y. Kikuchi, Y. Imamura, H. Nakai
    • Journal Title

      Mt. J. Quant. Chem. 109

      Pages: 2464-2473

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative Approach to the Understanding of Catalytic Effect of Metal Oxides on the Desorption Reaction of MgH22009

    • Author(s)
      H. Hirate, Y. Saito, I. Nakaya, H. Sawai, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
    • Journal Title

      Int. J. Ouant. Chem (in press)

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory2009

    • Author(s)
      M. Kobayashi, H. Nakai
    • Journal Title

      Int. J. Quant. Chem 109

      Pages: 2227-2237

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited : Assessment and Improvement of Self-Consistent Field Convergence2009

    • Author(s)
      T. Akama, M. Kobayashi, H. Nakai
    • Journal Title

      Int. J. Quant. Chem (in press)

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of Frozen Orbital Analysis to the Tamm-Dancoff Approximation to Time-Dependent Density Functional Theory2009

    • Author(s)
      Y. Imamura, T. Baba, H. Nakai
    • Journal Title

      Chem. Lett. 38

      Pages: 528-528

    • NAID

      10025122558

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Colle-Salvetti-type correction for electronnucleus correlation in the nuclear orbital plus molecular orbital theory2008

    • Author(s)
      Y. Imamura, H. Kiryu, H. Nakai
    • Journal Title

      Comput. Chem. 29(5)

      Pages: 735-740

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Energy density analysis for second-order Moller-Plesset perturbation theory and coupled cluster theory with singles and doubles: Applications to C2H4-CH4 complexes2008

    • Author(s)
      Y. Imamura, H. Nakai
    • Journal Title

      J. Comput. Chem. 29(10)

      Pages: 1555-1563

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation2008

    • Author(s)
      T. Atsumi, H. Nakai
    • Journal Title

      J. Chem. Phys. 128(9)

      Pages: 941011-9

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Analysis on excitations of molecules with Ih symmetry: Frozen orbital analysis and general rules2008

    • Author(s)
      T. Baba, Y. Imamura, M. Okamoto, H. Nakai
    • Journal Title

      Chem. Lett. 37(3)

      Pages: 322-323

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Natural bond orbital based energy density analysis for correlated methods: Second-order Moller-Plesset perturbation and coupled-cluster singles and doubles2008

    • Author(s)
      Y. Imamura, T. Baba, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. 108(8)

      Pages: 1316-1325

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory2008

    • Author(s)
      T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, H. Nakai
    • Journal Title

      J. Comput. Chem. 29(14)

      Pages: 2311-2316

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Discovery of hexacoordinate hypervalent carbon compounds: Density functional study2008

    • Author(s)
      Y. Kikuchi, M. Ishii, K. -y. Akiba, H. Nakai
    • Journal Title

      Chem. Phys. Lett. 460(1-3)

      Pages: 37-41

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Determination of active sites based on unified analysis of potential energy profile in chemical reaction: application to C-H activation of methane by Ti(IV)-imido complex2008

    • Author(s)
      H. Nakai, J. Suzuki, Y. Kikuchi
    • Journal Title

      Chem. Phys. Lett. 460(1-3)

      Pages: 347-351

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Extension of linear-scaling divide-andconquer- based correlation method to coupled cluster theory with singles and doubles excitations2008

    • Author(s)
      M. Kobayashi, H. Nakai
    • Journal Title

      J. Chem. Phys. 129(4)

      Pages: 441031-9

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular orbital propagation to accelerate self-consistentfield convergence in an ab initio molecular dynamics simulation2008

    • Author(s)
      T. Atsumi and H. Nakai
    • Journal Title

      J. Chem. Phys. 128(9)

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory2008

    • Author(s)
      T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, H. Nakai
    • Journal Title

      J. Comput. Chem. 29

      Pages: 2311-2316

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Discovery of hexacoordinate hypervalent carbon compounds : Density functional study2008

    • Author(s)
      Y. Kikuchi, M. Ishii, K.-y. Akiba, H. Nakai
    • Journal Title

      Chem. Phys. Lett. 460

      Pages: 37-41

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Determination of active sites based on unified analysis of potential energy profile in chemical reaction : application to C-H activation of methane by Ti(IV)-imido complex2008

    • Author(s)
      H. Nakai, J. Suzuki, Y. Kikuchi
    • Journal Title

      Chem. Phys. Lett. 460

      Pages: 347-351

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] UV-visble, and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile2008

    • Author(s)
      M. Hojo, T. Ueda, M. Ike, M. Kobayashi, H. Nakai
    • Journal Title

      J. Mol. Liquids 145

      Pages: 152-157

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations2008

    • Author(s)
      M. Kobayashi, H. Nakai
    • Journal Title

      J. Chem. Phys. 129

      Pages: 0441031-9

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Estimation of redox potential of strained Si by density functional theory calculation2008

    • Author(s)
      K. Sakata, S. Ishizaki, H. Nakai, T. Homma
    • Journal Title

      J. Phys. Chem. C 112

      Pages: 3538-3542

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation2008

    • Author(s)
      T. Atsumi, H. Nakai
    • Journal Title

      J. Chem. Phys. 128

      Pages: 0941011-9

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis on excitation of molecules with I_h symmetry: Frozen orbital analysis and general rules2008

    • Author(s)
      T. Baba, Y. Imamura, M. Okamoto, H. Nakai
    • Journal Title

      Chem. Lett. 37

      Pages: 322-323

    • NAID

      10021078641

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of self-interaction correction for describing core excited states2007

    • Author(s)
      Y. Imamura, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. 107(1)

      Pages: 23-29

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals2007

    • Author(s)
      Y. Imamura, T. Otsuka, H. Nakai
    • Journal Title

      J. Comput. Chem. 28(12)

      Pages: 2067-2074

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF32007

    • Author(s)
      T. Otsuka, H. Nakai
    • Journal Title

      J. Comput. Chem. 28(6)

      Pages: 1137-1144

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM2007

    • Author(s)
      K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, H. Nakai
    • Journal Title

      Chem. Phys. Lett. 433(4-6)

      Pages: 409-415

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Grid-based energy density analysis: implementation and assessment2007

    • Author(s)
      Y. Imamura, A. Takahashi, H. Nakai
    • Journal Title

      J. Chem. Phys. 126(3)

      Pages: 341031-10

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio molecular dynamics simulation of energy relaxation process of protonated water dimer2007

    • Author(s)
      Y. Yamauchi, S. Ozawa, H. Nakai
    • Journal Title

      J. Phys. Chem. 111(11)

      Pages: 2062-2066

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Implementation of divide-and-conquer method including Hartree-Fock exchange interaction2007

    • Author(s)
      T. Akama, M. Kobayashi, H. Nakai
    • Journal Title

      J. Comput. Chem. 28(12)

      Pages: 2003-2012

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Extension of energy density analysis to periodic-boundary-condition calculation: Evaluation of locality in extended system2007

    • Author(s)
      H. Nakai, Y. Kurabayashi, M. Katouda, T. Atsumi
    • Journal Title

      Chem. Phys. Lett. 438(1-3)

      Pages: 132-138

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms2007

    • Author(s)
      A. Nakata, Y. Imamura, H. Nakai
    • Journal Title

      J. Chem. Theory Comp. 3(4)

      Pages: 1295-1305

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical design of monofunctional psoralen compounds in photochemotherapy2007

    • Author(s)
      A. Nakata, T. Baba, H. Nakai
    • Journal Title

      Bull. Chem. Soc. Jpn. 80(7)

      Pages: 1341-1349

    • NAID

      10019527613

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction2007

    • Author(s)
      T. Baba, M. Ishii, Y. Kikuchi, H. Nakai
    • Journal Title

      Chem. Lett. 36(5)

      Pages: 616-6178

    • NAID

      10019935702

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory2007

    • Author(s)
      M. Hoshino, Y. Tsukamoto, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. 107(14)

      Pages: 2575-2585

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007

    • Author(s)
      M. Kobayashi, Y. Imamura, H. Nakai
    • Journal Title

      J. Chem. Phys. 127(7)

      Pages: 741031-8

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives2007

    • Author(s)
      Y. Yamauchi, K. -y. Akiba, H. Nakai
    • Journal Title

      Chem. Lett. 36(9)

      Pages: 1120-1121

    • NAID

      10019845630

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Isotope effect in dihydrogen-bonded systems: Application of analytical energy gradient method in the nuclear orbital plus molecular orbital theory2007

    • Author(s)
      H. Nakai, Y. Ikabata, Y. Tsukamoto, Y. Imamura, K. Miyamoto, M. Hoshino
    • Journal Title

      Mol. Phys. 19-22

      Pages: 2649-2657

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?2007

    • Author(s)
      T. Akama, A. Fujii, M. Kobayashi, H. Nakai
    • Journal Title

      Mol. Phys. 19-22

      Pages: 2799-2804

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007

    • Author(s)
      M. Kobayashi, Y. Imamura, and H. Nakai
    • Journal Title

      J. Chem. Phys. 127(7)

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Grid-based energy density analysis : Implementation and assessment2007

    • Author(s)
      Y. Imamura, A. Takahashi, and H. Nakai
    • Journal Title

      J. Chem. Phys. 126(3)

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Implementation of divide-and-conquer method including Hartree-Fock exchange interaction2007

    • Author(s)
      T. Akama, M. Kobayashi, H. Nakai
    • Journal Title

      J. Comput. Chem. 28

      Pages: 2003-2012

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems2007

    • Author(s)
      H. Nakai, Y. Kurabayashi, M. Katouda, T. Atsumi
    • Journal Title

      Chem. Phys. Lett. 438

      Pages: 132-138

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms2007

    • Author(s)
      A. Nakata, Y. Imamura, H. Nakai
    • Journal Title

      J. Chem. Theory Comput. 3

      Pages: 1295-1305

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical design of monofunctional psoralen compounds in photochem otherapy2007

    • Author(s)
      A. Nakata, T. Baba, H. Nakai
    • Journal Title

      Bull. Chem. Soc. Jpn. 80

      Pages: 1341-1349

    • NAID

      10019527613

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energy density analysis of the chemical bond between atoms in perovskite-type hydrides2007

    • Author(s)
      Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
    • Journal Title

      J. Alloys Compd. 446-447

      Pages: 96-100

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction2007

    • Author(s)
      T. Baba, M. Ishii, Y. Kikuchi, H. Nakai
    • Journal Title

      Chem. Lett. 36

      Pages: 616-617

    • NAID

      10019935702

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory2007

    • Author(s)
      M. Hoshino, Y. Tsukamoto, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. 107

      Pages: 2575-2585

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007

    • Author(s)
      M. Kobayashi, Y. Imamura, H. Nakai
    • Journal Title

      J. Chem. Phys. 127

      Pages: 0741031-8

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives2007

    • Author(s)
      Y. Yamauchi, K. -y. Akiba, H. Nakai
    • Journal Title

      Chem. Lett. 36

      Pages: 1120-1121

    • NAID

      10019845630

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons2007

    • Author(s)
      Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
    • Journal Title

      Acta Materialia 55

      Pages: 6673-6680

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory2007

    • Author(s)
      H. Nakai, Y. Ikabata, Y. Tsukamoto, Y. Imamura, K. Miyamoto, M. Hoshino
    • Journal Title

      Mol. Phys. 105

      Pages: 2649-2657

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?2007

    • Author(s)
      T. Akama, A. Fujii, M. Kobayashi, H. Nakai
    • Journal Title

      Mol. Phys. 105

      Pages: 2799-2804

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] New expression of the chemical bond in perovskite-type metal oxides2007

    • Author(s)
      Y. Shinzato, Y. Saito, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
    • Journal Title

      Material Sci. Forum 561-565

      Pages: 1823-1826

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of Self-Interaction Correction for Describing Core Excited States2007

    • Author(s)
      Y.Imamura, H.Nakai
    • Journal Title

      Int. J. Quant. Chem. 107(1)

      Pages: 23-29

    • Related Report
      2006 Annual Research Report
  • [Journal Article] plus molecular orbital theory with generator coordinate method : TRF-NOMO/GCM2007

    • Author(s)
      K.Sodeyama, H.Nishizawa, M.Hoshino, M.Kobayashi, H.Nakai
    • Journal Title

      Chem. Phys. Lett. 433(4-6)

      Pages: 409-415

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Grid-based energy density analysis : Implementation and assessment2007

    • Author(s)
      Y.Imamura, A.Takahashi, H.Nakai
    • Journal Title

      J. Chem. Phys. 126

      Pages: 0341031-10

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Molecular Orbital Study on the Oxidation Mechanism of Hydrazine and Hydroxylamine as Reducing Agents for Electroless Deposition Process2007

    • Author(s)
      T.Shimada, A.Tamaki, H.Nakai, T.Homma
    • Journal Title

      Electrochemistry 75

      Pages: 45-49

    • NAID

      130002150925

    • Related Report
      2006 Annual Research Report
  • [Journal Article] between lithium ions and the anion from tropolone or 4-isopropyltropolone (hinokitiol)2007

    • Author(s)
      M.Hojo, T.Ueda, T.Inoue, M.Ike, M.Kobayashi, H.Nakai
    • Journal Title

      J. Phys. Chem. B. 111(7)

      Pages: 1759-1768

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface2006

    • Author(s)
      H. Nakai, Y. Kikuchi
    • Journal Title

      J. Comput. Chem. 27(8)

      Pages: 917-925

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] M. Kobayashi, H. Nakai2006

    • Author(s)
      Implementation of Surjan's density matrix formulae for calculating second-order Moller- Plesset energy
    • Journal Title

      Chem. Phys. Lett. 420(1-3)

      Pages: 250-255

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Time-dependent density functional theory calculations for core excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional2006

    • Author(s)
      A. Nakata, Y. Imamura, T. Otsuka, H. Nakai
    • Journal Title

      J. Chem. Phys. 124(9)

      Pages: 941051-9

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method2006

    • Author(s)
      K. Sodeyama, K. Miyamoto, H. Nakai
    • Journal Title

      Chem. Phys. Lett. 21(1-3)

      Pages: 72-76

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Moller-Plesset perturbation theory2006

    • Author(s)
      M. Hoshino, H. Nakai
    • Journal Title

      J. Chem. Phys. 124(19)

      Pages: 1941101-10

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Natural atomic orbital based energy density analysis: Implementation and applications2006

    • Author(s)
      T. Baba, M. Takeuchi, H. Nakai
    • Journal Title

      Chem. Phys. Lett. 424(1-3)

      Pages: 193-198

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] "Hybrid exchange-correlation functional for core, valence, and Rydberg excitations2006

    • Author(s)
      A. Nakata, Y. Imamura, H. Nakai
    • Journal Title

      J. Chem. Phys. 125(6)

      Pages: 641091-9

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Contribution of the first-order rovibration coupling2006

    • Author(s)
      K. Miyamoto, M. Hoshino, H. Nakai
    • Journal Title

      J. Chem. Theory Comp. 2(6)

      Pages: 1544-1550

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix2006

    • Author(s)
      M. Kobayashi, T. Akama, H. Nakai
    • Journal Title

      J. Chem. Phys. 125(20)

      Pages: 2041061-8

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Hybrid exchange-correlation functional for core, valence, and Rydberg excitations : core-valence-Rydberg B3LYP2006

    • Author(s)
      A. Nakata, Y. Imamura, and H. Nakai
    • Journal Title

      J. Chem. Phys. 125(6)

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory : application of Moller-Plesset perturbation theory2006

    • Author(s)
      M. Hoshino and H. Nakai
    • Journal Title

      J. Chem. Phys. 124(19)

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method2006

    • Author(s)
      K.Sodeyama, K.Miyamoto, H.Nakai
    • Journal Title

      Chem. Phys. Lett. 421(1-3)

      Pages: 72-76

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory : Application of Moller-Plesset perturbation theory2006

    • Author(s)
      M.Hoshino, H.Nakai
    • Journal Title

      J. Chem. Phys. 124(19)

      Pages: 1941101-10

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Natural atomic orbital based energy density analysis : Implementation and applications2006

    • Author(s)
      T.Baba, M.Takeuchi, H.Nakai
    • Journal Title

      Chem. Phys. Lett. 424(1-3)

      Pages: 193-198

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Energy density analysis of cluster size dependence of surface-molecule interactions (II) : Formate adsorption onto a Cu (111) surface2006

    • Author(s)
      H.Nakai, Y.Kikuchi
    • Journal Title

      J. Comput. Chem. 27(8)

      Pages: 917-925

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Hybrid exchange-correlation functional for core, valence, and Rydberg excitations : Core-valence-Rydberg B3LYP2006

    • Author(s)
      A.Nakata, Y.Imamura, H.Nakai
    • Journal Title

      J. Chem. Phys. 125(6)

      Pages: 0641091-10

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory : Contribution of the First-Order Rovibration Coupling2006

    • Author(s)
      K.Miyamoto, M.Hoshino, H.Nakai
    • Journal Title

      J. Chem. Theory Comput. 2(6)

      Pages: 1544-1550

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix2006

    • Author(s)
      M.Kobayashi, T.Akama, H.Nakai
    • Journal Title

      J. Chem. Phys. 125(20)

      Pages: 2041061-9

    • Related Report
      2006 Annual Research Report
  • [Presentation] Theoretical study to realize real systems2010

    • Author(s)
      H. Nakai
    • Organizer
      International Symposium on "Molecular Theory for Real Systems"
    • Place of Presentation
      Kyoto University (Kyoto, Japan)
    • Related Report
      2009 Final Research Report
  • [Presentation] Theoretical Study to Realize Real Systems2010

    • Author(s)
      Hiromi Nakai
    • Organizer
      The 3rd International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      Kyoto, Japan
    • Related Report
      2009 Annual Research Report
  • [Presentation] Divide-and-Conquer Quantum Chemistry : An Approach toward Real System Treatments2010

    • Author(s)
      Masato Kobayashi, Tomoko Akama, Atsuhiko Fujii, Tsuguki Touma, Takeshi Yoshikawa, Tomotaka, Kunisada, Hiromi Nakai
    • Organizer
      The 3rd International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      Kyoto, Japan
    • Related Report
      2009 Annual Research Report
  • [Presentation] Core Excitations by Real-time Propagation Time-dependent Density Functional Theory2010

    • Author(s)
      Yutaka Imamura, Tomoko Akama, Hiromi Nakai
    • Organizer
      The 3rd International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      Kyoto, Japan
    • Related Report
      2009 Annual Research Report
  • [Presentation] Theoretical Investigation on Cyclohexene Bromination2010

    • Author(s)
      Jun Suzuki, Yutaka Imamura, Hiromi Nakai, Daiki Hirabayashi, Kazuki Nitta, Yoshiki Okada
    • Organizer
      4th Waseda G-COE Interbational Symposium-Jointly with MANA, NIMS-Advanced Materials Designed at Nano- and Mesoscales
    • Place of Presentation
      Tokyo, Japan
    • Related Report
      2009 Annual Research Report
  • [Presentation] Development of New Non-BO Theory to Consider Nucleus-Electron Correlation Expli2010

    • Author(s)
      Hiroaki Nishizawa, Yutaka Imamura, Hiromi Nakai
    • Organizer
      4th Waseda G-COE International Symposium-Jointly with MANA, NTMS-Advanced Materials Designed at Nano- and Mesoscales
    • Place of Presentation
      Tokyo, Japan
    • Related Report
      2009 Annual Research Report
  • [Presentation] Recent development of divide-and-conquer linear scaling method2010

    • Author(s)
      Hiromi Nakai
    • Organizer
      50th Sanibel Symposium
    • Place of Presentation
      Georgia, USA
    • Related Report
      2009 Annual Research Report
  • [Presentation] 大規模開殻系の電子状態計算手法の開発:非制限軌道を用いた分割統治(DC)法2010

    • Author(s)
      小林正人, 吉川武司, 中井浩巳
    • Organizer
      次世代ナノ統合シミュレーションソフトウェアの研究開発第4回公開シンポジウム
    • Place of Presentation
      岡崎
    • Related Report
      2009 Annual Research Report
  • [Presentation] シクロヘキセンの臭素化反応に関する理論的研究2010

    • Author(s)
      鈴木潤, 今村穣, 中井浩巳, 平林大樹, 新多一毅, 岡田芳樹
    • Organizer
      日本化学会第90春季年会
    • Place of Presentation
      東大阪
    • Related Report
      2009 Annual Research Report
  • [Presentation] 密度汎関数理論における非整数占有数状態の解析2010

    • Author(s)
      小林理恵, 今村穣, 中井浩巳
    • Organizer
      日本化学会第90春季年会
    • Place of Presentation
      東大阪
    • Related Report
      2009 Annual Research Report
  • [Presentation] エネルギー密度解析の平面波基底への拡張(2)2010

    • Author(s)
      岡田剛嗣, 今村穣, 菊池那明, 中井浩巳
    • Organizer
      日本化学会第90春季年会
    • Place of Presentation
      東大阪
    • Related Report
      2009 Annual Research Report
  • [Presentation] TDDFT : 量子化学的アプローチの現状と今後2009

    • Author(s)
      小林正人、中井浩巳
    • Organizer
      次世代ヌーパーコンピュータプロジェクトナノ分野グランドチャレンジ研究開発ナノ統合拠点物産科学WG連続研究会「TDDFT : 光応答計算の基礎, 応用と展開」
    • Place of Presentation
      キャンパス・イノベーションセンター東京(東京)
    • Year and Date
      2009-03-18
    • Related Report
      2008 Annual Research Report
  • [Presentation] Divide-and-conquer量子化学計算プログラム2009

    • Author(s)
      小林正人、中井浩巳
    • Organizer
      次世代ナノ統合シミュレーションソフトウエア説明会
    • Place of Presentation
      東京
    • Year and Date
      2009-03-11
    • Related Report
      2008 Annual Research Report
  • [Presentation] Density functional study on core excitation and weak interaction2009

    • Author(s)
      H. Nakai
    • Organizer
      The 3th Japan-Czech-Slovak Symposium on Theoretical and Computational Chemistry
    • Place of Presentation
      Bratislava, Slovakia
    • Related Report
      2009 Final Research Report
  • [Presentation] Novel approaches for core excitations and weak interactions in density functional theory2009

    • Author(s)
      H. Nakai
    • Organizer
      14th Quantum Systems in Chemistry and Physics (QSCP-XIV)
    • Place of Presentation
      Escurial, Spain
    • Related Report
      2009 Final Research Report
  • [Presentation] WFT and DFT study on weakly interacting systems2009

    • Author(s)
      H. Nakai
    • Organizer
      The 4th Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC-4)
    • Place of Presentation
      Legend Water Chalets (Port Dickson, Malaysia)
    • Related Report
      2009 Final Research Report
  • [Presentation] 分割統治(DC)電子状態計算法の開発とGAMESSへの実装2009

    • Author(s)
      中井浩巳
    • Organizer
      量子化学研究協会シンポジウム「革新的量子化学の展開」
    • Place of Presentation
      京都
    • Related Report
      2009 Annual Research Report
  • [Presentation] 新しい結合エネルギー密度解析手法の開発と数値検証2009

    • Author(s)
      大橋英明, 今村穣, 菊池那明, 中井浩巳
    • Organizer
      日本コンピュータ化学会2009春季年会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 2次元紫外・可視分光の理論計算手法の開発2009

    • Author(s)
      平塚暁裕, 赤間知子, 渥美照夫, 斉藤真司,中井浩巳
    • Organizer
      日本コンピュータ化学会2009春季年会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分割統治(DC)電子状態計算法のGAMESSへの実装と応用2009

    • Author(s)
      小林正人, 赤間知子, 中井浩巳
    • Organizer
      日本コンピュータ化学会2009春季年会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 6配位超原子価炭素化合物に関する理論的研究2009

    • Author(s)
      大越昌樹, 渥美照夫, 菊池那明, 秋葉欣哉, 中井浩巳
    • Organizer
      日本コンピュータ化学会2009春季年会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分割統治(DC)法に基づく励起状態計算2009

    • Author(s)
      藤井厚彦, 小林正人, 赤間知子, 中井浩巳
    • Organizer
      日本コンピユータ化学会2009春季年会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 結合エネルギー密度解析の改良と数値検証2009

    • Author(s)
      大橋英明, 今村穣, 菊池那明, 中井浩巳
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 2次元紫外・可視分光法に関する理論的研究2009

    • Author(s)
      平塚暁裕, 赤間知子, 渥美照夫, 斉藤真司, 中井浩巳
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分割統治(DC)法の励起状態計算への拡張2009

    • Author(s)
      藤井厚彦, 小林正人, 赤間知子, 中井浩巳
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] Gauss型基底関数を用いた実時間発展TDHF/TDDFT計算2009

    • Author(s)
      赤間知子、 平塚暁裕、 中井浩巳
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分割統治(DC)法の最近の展開:DC-CCSD(T)法とDC-SCF gradientを中心に2009

    • Author(s)
      小林正人, 中井浩巳
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 局所応答近似に基づく分散力計算手法の開発2009

    • Author(s)
      佐藤健, 中井浩巳
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 新しい結合エネルギー密度解析の提案2009

    • Author(s)
      菊池那明, 大橋英明, 今村穣, 中井浩巳
    • Organizer
      科研費特定領域研究「実在系の分子理論」第四回公開シンポジウム
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 局所応答近似に基づく分散力計算手法の開発2009

    • Author(s)
      佐藤健, 中井浩巳
    • Organizer
      科研費特定領域研究「実在系の分子理論」第四回公開シンポジウム
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] Divide-and-conquer linear-scaling calculation for polarizability2009

    • Author(s)
      Hiromi Nakai, Masato Kobayashi, Tsuguki Touma, Tomoko Akama, Atsuhiko Fujii, Yutaka imamura
    • Organizer
      Molecular Properhies '09 (13th ICQC satellite symposium)
    • Place of Presentation
      Asker, Norway
    • Related Report
      2009 Annual Research Report
  • [Presentation] Recent Developments in Divide-and-Conquer Electronic Structure Method2009

    • Author(s)
      Masato Kobayashi, Tomoko Akama, Atsuhiko Fujii, Tsuguki Touma, Hiromi Nakai
    • Organizer
      13th ICQC
    • Place of Presentation
      Helsinki, Finland
    • Related Report
      2009 Annual Research Report
  • [Presentation] Dispersion coefficients based on the local response approximation2009

    • Author(s)
      Takeshi Sato, Hiromi Nakai
    • Organizer
      13th ICQC
    • Place of Presentation
      Helsinki, Finland
    • Related Report
      2009 Annual Research Report
  • [Presentation] Development of hybrid technique between explicitly cotrelated Gaussian and nuclearorbital plus molecular orbital method2009

    • Author(s)
      Minoru Hoshino, Hiromi Nakai
    • Organizer
      13th ICQC
    • Place of Presentation
      Helsinki, Finland
    • Related Report
      2009 Annual Research Report
  • [Presentation] Density functional method including weak interactions : dispersion coefficients based on the local response approximation2009

    • Author(s)
      Takeshi Sato, Hiromi Nakai
    • Organizer
      CREST International Symposium on Theory and Simulations of Complex Molecular Systems
    • Place of Presentation
      Kyoto
    • Related Report
      2009 Annual Research Report
  • [Presentation] Dispersion coefficients based on the local response approxirnation2009

    • Author(s)
      Takeshi Sato, Hiromi Nakai
    • Organizer
      DFT09
    • Place of Presentation
      France, Lyon
    • Related Report
      2009 Annual Research Report
  • [Presentation] 理論計算による6配位超原子価炭素化合物の提案2009

    • Author(s)
      大越昌樹, 渥美照夫, 菊池那明, 秋葉欣也, 中井浩巳
    • Organizer
      日本化学会第3回関東支部大会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 大規模開殻系計算のための分割統治(DC)非制限Hartree-Fock法の開発2009

    • Author(s)
      吉川武司, 小林正人, 中井浩巳
    • Organizer
      日本化学会第3回関東支部大会
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分割統治(DC)法を用いた大規模開殻系計算2009

    • Author(s)
      吉川武司, 小林正人, 中井浩巳
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Related Report
      2009 Annual Research Report
  • [Presentation] 2次元紫外・可視分光法の提案:理論計算手法の開発2009

    • Author(s)
      平塚暁裕, 赤間知子, 渥美照夫, 矢ヶ崎琢磨, 斉藤真司, 中井浩巳
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分割統治(DC)-CPHF法の開発とエネルギー勾配計算への応用2009

    • Author(s)
      国定友隆, 小林正人, 中井浩巳
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Related Report
      2009 Annual Research Report
  • [Presentation] 時間依存密度汎関数理論の凍結軌道解析2009

    • Author(s)
      今村穣, 菊池那明, 中井浩巳
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Related Report
      2009 Annual Research Report
  • [Presentation] 弱い相互作用を記述する密度汎関数理論の開発:局所応答近似に基づく分散力計算2009

    • Author(s)
      佐藤健, 中井浩巳
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Related Report
      2009 Annual Research Report
  • [Presentation] Density functional study on core excitation and weak interaction2009

    • Author(s)
      H.Nakai
    • Organizer
      The 3^<th> Japan-Czech-Slovak Symposium on Theoretical and Computational Chemistry
    • Place of Presentation
      Bratislava, Slovakia
    • Related Report
      2009 Annual Research Report
  • [Presentation] Novel approaches for core excitations and weak interactions in density functional theory2009

    • Author(s)
      H.Nakai
    • Organizer
      14^<th> Quantum Systems in Chemistry and Physics(QSCP-XIV)
    • Place of Presentation
      Escurial, Castilia, Spain
    • Related Report
      2009 Annual Research Report
  • [Presentation] NOMO法を用いた水素結合系における同位体効果の理論的研究2009

    • Author(s)
      五十幡康弘, 今村穣, 中井浩巳
    • Organizer
      第9回早慶ワークショップ
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分割統治(DC)法に基づく光学特性計算の高速化手法の開発2009

    • Author(s)
      當眞嗣貴, 小林正人, 中井浩巳
    • Organizer
      第9回早慶ワークショップ
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] 表面反応系に対する量子化学計算の最近の発展2009

    • Author(s)
      中井浩巳
    • Organizer
      次世代スーパーコンピュータプロジェクトナノ分野グランドチャレンジ研究開発ナノ統合拠点分子科学WG物性科学WG共同連続研究会『燃料電池(その3)』
    • Place of Presentation
      東京
    • Related Report
      2009 Annual Research Report
  • [Presentation] WFT and DFT Study on Weakly Interacting Systems2009

    • Author(s)
      Hiromi Nakai
    • Organizer
      APCTCC-4
    • Place of Presentation
      Port Dickson, Malysia
    • Related Report
      2009 Annual Research Report
  • [Presentation] Linear-scaling divide-and-conquer (DC) method oriented toward material design2009

    • Author(s)
      Masato Kobayashi, Tsuguki Touma, Takeshi Yoshikawa, Hiromi Nakai
    • Organizer
      APCTCC-4
    • Place of Presentation
      Port Dickson, Malysia
    • Related Report
      2009 Annual Research Report
  • [Presentation] Theoretical study on isotope effects in hydrogen-bonded systems : Extension of Morokuma analysis to ab initio NOMO method2009

    • Author(s)
      Yasuhiro Ikabata, Yutaka Imamura, Hiromi Nakai
    • Organizer
      APCTCC-4
    • Place of Presentation
      Port Dickson, Malysia
    • Related Report
      2009 Annual Research Report
  • [Presentation] Symmetry Rules for Excited States of Degenerate Systems2009

    • Author(s)
      Yutaka Imamura, Yasuaki Kikuchi, Hiromi Nakai
    • Organizer
      APCTCC-4
    • Place of Presentation
      Port Dickson, Malysia
    • Related Report
      2009 Annual Research Report
  • [Presentation] Real-time Propagation Time-dependent Density Functional Theory on Core Excitations2009

    • Author(s)
      Yutaka Imamura, Tomoko Akama, Hiromi Nakai
    • Organizer
      APCTCC-4
    • Place of Presentation
      Port Dickson, Malysia
    • Related Report
      2009 Annual Research Report
  • [Presentation] 非経験的シミュレーションの高速化手法の開発2009

    • Author(s)
      中井浩巳
    • Organizer
      自然科学研究機構連携プロジェクト「自然科学に於ける階層と全体」シンポジウム
    • Place of Presentation
      静岡
    • Related Report
      2009 Annual Research Report
  • [Presentation] Development of new method to treat nuclear quantum effect in high accuracy2009

    • Author(s)
      H. Nishizawa, M. Hoshino, Y. Imamura, H. Nakai
    • Organizer
      The 3rd Global COE International Symposium on 'Practical Chemical Wisdom
    • Place of Presentation
      Waseda University (Tokyo, Japan)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Determination of active sites based on unified analysis of potential energy profile in chemical reaction : Application to C-H activation of methane by Ti(IV)-imido complexitile2009

    • Author(s)
      J. Suzuki, Y. Kikuchi, H. Nakai
    • Organizer
      The 3rd Global COE International Symposium on 'Practical Chemical Wisdom
    • Place of Presentation
      Waseda University (Tokyo, Japan)
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治法に基づく次世代理論化学計算手法の開発2009

    • Author(s)
      中井浩巳
    • Organizer
      ヌーパーコンピューターワークショップ2009「次世代理論化学の新展開と、超並列計算への挑戦」
    • Place of Presentation
      岡崎コンファレンスセンター(岡崎)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Moller-Plesset法を拡張した簡便な多配置摂動法 : APSG参照関数への適用2009

    • Author(s)
      小林正人、Agnes Szabados、peter R. Surian、中井浩巳
    • Organizer
      ヌーパーコンピューターワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」
    • Place of Presentation
      岡崎コンファレンスセンター(岡崎)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Dual-level密度汎関数理論における解析的勾配法の開発2009

    • Author(s)
      佐藤健、中嶋隆人、中井浩巳、平尾公彦
    • Organizer
      スーパーコンピューターワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」
    • Place of Presentation
      岡崎コンファレンスセンター(岡崎)
    • Related Report
      2008 Annual Research Report
  • [Presentation] 電子の振動伝播の実時間発展TDHF/TDDFTによる追跡2009

    • Author(s)
      赤間知子、中井浩巳
    • Organizer
      スーパーコンピューターワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」
    • Place of Presentation
      岡崎コンファレンスセンター(岡崎)
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治でDC)法に基づく線形スケーリング電子相関計算2009

    • Author(s)
      小林正人、中井浩巳
    • Organizer
      次世代ナノ統合シミュレーションソフトウェアの研究開発第3回公開シンポジウム
    • Place of Presentation
      岡崎
    • Related Report
      2008 Annual Research Report
  • [Presentation] 6配位超原子価炭素化合物の理論設計2009

    • Author(s)
      大越昌、渥美照夫、菊池那明、秋葉欣哉、中井浩巳
    • Organizer
      日本化学会第89春季年会
    • Place of Presentation
      船橋
    • Related Report
      2008 Annual Research Report
  • [Presentation] 結合エネルギーの解析手法に対する数値検証と理論展開2009

    • Author(s)
      大橋英明、今村穣、菊池那明、中井浩巳
    • Organizer
      日本化学会第89春季年会
    • Place of Presentation
      船橋
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治(DC)法を用いた光学特性計算2009

    • Author(s)
      當眞嗣貴、小林正人、中井浩巳
    • Organizer
      日本化学会第89春季年会
    • Place of Presentation
      船橋
    • Related Report
      2008 Annual Research Report
  • [Presentation] Moller-Plesset摂動論のスピン成分スケール法に関する理論的研究2009

    • Author(s)
      河崎素良、佐藤健、中井浩巳
    • Organizer
      日本化学会第89春季年会
    • Place of Presentation
      船橋
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分子の効率的な安定構造探索法の開発とその応用2008

    • Author(s)
      安倍朋弘、伊丹崇裕、中井浩巳
    • Organizer
      早愛ワークショップ
    • Place of Presentation
      慶応大学矢上キャンパス
    • Year and Date
      2008-09-20
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治電子状態計算法の開発と応用2008

    • Author(s)
      藤井厚彦、小林正人、赤間知子、中井浩巳
    • Organizer
      早慶ワークショップ
    • Place of Presentation
      慶応大学矢上キャンパス
    • Year and Date
      2008-09-20
    • Related Report
      2008 Annual Research Report
  • [Presentation] Acceleration of SCF convergence in ab initio direct molecular dynamics simulations2008

    • Author(s)
      H. Nakai
    • Organizer
      Theory and Applications of Computational Chemistry (TACC) 2008
    • Place of Presentation
      Shanghai, China
    • Related Report
      2008 Annual Research Report 2008 Self-evaluation Report
  • [Presentation] Development of linear scaling electronic structure calculations based on divide-andconquer method2008

    • Author(s)
      H. Nakai
    • Organizer
      The 8th Congress of the World Association of Theoretical and Computational Chemists (WATOC2008)
    • Place of Presentation
      Sydney Convention and Exhibition Centre at Darling Harbour (Sydney, Australia)
    • Related Report
      2008 Self-evaluation Report
  • [Presentation] Excited states for degenerate systems2008

    • Author(s)
      H. Nakai
    • Organizer
      The 13th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII)
    • Place of Presentation
      Michigan State University (East Lansing, MI, USA)
    • Related Report
      2008 Self-evaluation Report
  • [Presentation] 櫻井一杉浦法を用いたTDDFTによる内殻励起状態の高速計算2008

    • Author(s)
      小林正人、土持崇嗣、中田彩子、今村穣、中井浩巳
    • Organizer
      日本コンピュータ化学会2008春季年会
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] 平面波基底におけるエネルギー密度解析 : PW-EDA2008

    • Author(s)
      今村穣、高橋明日香、中井浩巳
    • Organizer
      日本コンピユータ化学会2008春季年会
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治(DC)電子状態計算プログラムのGAMESSへの実装2008

    • Author(s)
      赤間知子、小林正人、佐倉大輔、藤井厚彦、中井浩巳
    • Organizer
      日本コンピュータ化学会2008春季年」会
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] 効率的な分子の局所安定構造探索法の開発 : MSMC法2008

    • Author(s)
      伊丹崇裕、安倍朋弘、中井浩巳
    • Organizer
      日本コンピュータ化学会2008春季年会
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] ペロブスカイト型強誘電体BaTio3の電場応答特性に関する理論的研究2008

    • Author(s)
      後潟敬介、渥美照夫、中井浩巳
    • Organizer
      日本コンピュータ化学会2008春季年会
    • Place of Presentation
      東京
    • Related Report
      2008 Annual Research Report
  • [Presentation] APSG波動関数に対する簡便な摂動補正法の開発2008

    • Author(s)
      小林正人、Agnes Szabados、Peter R. Surjan、中井浩巳
    • Organizer
      第11回理論化学討論会
    • Place of Presentation
      横浜
    • Related Report
      2008 Annual Research Report
  • [Presentation] Dua1-leve1密度汎関数理論における解析的エネルギー微分法の開発2008

    • Author(s)
      佐藤健、中嶋隆人、中井浩巳、平尾公彦
    • Organizer
      第11回理論化学討論会
    • Place of Presentation
      横浜
    • Related Report
      2008 Annual Research Report
  • [Presentation] 計算化学の夢と現実〜ナノ・バイオへの挑戦-2008

    • Author(s)
      中井浩巳
    • Organizer
      第2回分子化学会シンポジウム
    • Place of Presentation
      大阪
    • Related Report
      2008 Annual Research Report
  • [Presentation] Extension of Divide-and-Conquer Electronic Structure Calculation to Correlated Wave-Function Theories2008

    • Author(s)
      M. Kobayashi, H. Nakai
    • 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] Excited states for degenerate systems2008

    • Author(s)
      H. Nakai
    • Organizer
      The Thirteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII)
    • Place of Presentation
      Michigan State University (East Lansing, MI, USA)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Linear scaling correlated techniques based on divide-and-conquer method2008

    • Author(s)
      H. Nakai
    • Organizer
      The Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) 'Symposium in Honor of Professor Ernest R. Davidson
    • Place of Presentation
      University of British Columbia (Vancouver, Canada)
    • Related Report
      2008 Annual Research Report
  • [Presentation] 実時間追跡によるTDHF,TDDFT計算2008

    • Author(s)
      赤間知子、中井浩巳
    • Organizer
      第14回理論化学シンポジウム
    • Place of Presentation
      沼津
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治(DC)電子状態計算法の電子相関理論への拡張2008

    • Author(s)
      小林正人
    • Organizer
      第14回理論化学シンポジウム
    • Place of Presentation
      沼津
    • Related Report
      2008 Annual Research Report
  • [Presentation] 縮重系の励起状態に関する一般則2008

    • Author(s)
      中井浩巳
    • Organizer
      第14回1理論化学シンポジウム
    • Place of Presentation
      沼津
    • Related Report
      2008 Annual Research Report
  • [Presentation] Development of linear scaling techniques based on divide-and-conquer method2008

    • Author(s)
      H. Nakai
    • Organizer
      The 5th International Workshop on DV-X0 : The Advanced Related Experiments and Theories on Materials Science and X-ray Spectroscopy
    • Place of Presentation
      University of Hyogo (Himeji, Japan)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Development of linear scaling electronic structure calculations based on divide-and-conquer method2008

    • Author(s)
      H. Nakai
    • Organizer
      The 8th Congress of the World Association of Theoretical and Computational Chemists (WATOC2008)
    • Place of Presentation
      Sydney Convention and Exhibition Centre at Darling Harbour (Sydney, Australia)
    • Related Report
      2008 Annual Research Report
  • [Presentation] Divide-and-conquer electronic structure method : Extension to post-HF correlation theories2008

    • Author(s)
      M. Kobayashi, H. Nakai
    • Organizer
      Theory and Applications of Computational Chemistry (TACC) 2008
    • Place of Presentation
      Shanghai, China
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治電子状態計算法の開発と応用2008

    • Author(s)
      星野稔、中井浩巳
    • Organizer
      第2回分子稗学討論会
    • Place of Presentation
      福岡
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分割統治(DC)法に基づく周波数依存分極率の計算手法の開発2008

    • Author(s)
      當眞嗣貴、小林正人、中井浩巳
    • Organizer
      第2回分子科学討講会
    • Place of Presentation
      福岡
    • Related Report
      2008 Annual Research Report
  • [Presentation] あらわな相関を考慮した原子核・電子軌道(EC-NOMO)理論の開発 : 二電子積分の求積法2008

    • Author(s)
      西澤宏晃、星野稔、今村穣、中井浩巳
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡
    • Related Report
      2008 Annual Research Report
  • [Presentation] Duai-level密度汎関数理論に対するエネルギー微分法の開発2008

    • Author(s)
      佐藤健、中嶋隆人、中井浩巳、平尾公彦
    • Organizer
      第2回分子科学討講会
    • Place of Presentation
      福岡
    • Related Report
      2008 Annual Research Report
  • [Presentation] 分子軌道時系列予測法による構造最適化計算の高速化2008

    • Author(s)
      渥美照夫、中井浩巳
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡
    • Related Report
      2008 Annual Research Report
  • [Presentation] Extension of divide-and-conquer Method to Correlated Wave Function Theory2007

    • Author(s)
      H. Nakai
    • Organizer
      3rd Asia-Pacific Conference on Theoretical & Computational Chemistry (APCTCC)
    • Place of Presentation
      Beijing, P.R. China
    • Related Report
      2008 Self-evaluation Report
  • [Presentation] Development of rigorous nonadiabatic theory and its applications2006

    • Author(s)
      H. Nakai
    • Organizer
      The 11th Quantum Systems in Chemistry and Physics (QSCP-XI)
    • Place of Presentation
      St. Petersburg, Russia
    • Related Report
      2008 Self-evaluation Report
  • [Book] 別冊化学「化学のブレークスルー【理論化学編】」2010

    • Author(s)
      中井浩巳(分担執筆)
    • Total Pages
      7
    • Publisher
      化学同人
    • Related Report
      2009 Annual Research Report
  • [Book] Linear-Scaling Techniques in Computational Chemistry and Physics : Methods and Applications2010

    • Author(s)
      M.Kobayashi, H.Nakai(分担執筆)
    • Publisher
      Springer(in press)
    • Related Report
      2009 Annual Research Report
  • [Book] 'Advances in the Theory of Atomic and Molecular Systems : Conceptual and Computational Advances in Quantum Chemistry' Propress in Theoretical Chemistry and Physics2009

    • Author(s)
      H.Nakai(分担執筆)
    • Total Pages
      33
    • Publisher
      Springer
    • Related Report
      2009 Annual Research Report
  • [Book] 化学の領域を広げる巨大分子の電子状態計算 (化学, 64 (1),38?42)2009

    • Author(s)
      小林正人,中井浩巳
    • Related Report
      2008 Self-evaluation Report
  • [Book] メソ物質設計のための線形スケーリング量子化学計算 (化学と工業,61 (10), 961)2008

    • Author(s)
      中井浩巳
    • Related Report
      2008 Self-evaluation Report
  • [Book] エネルギー密度解析による表面モデルの検証および触媒作用の解明 (触媒, 50 (7),601?607)2008

    • Author(s)
      中井浩巳, 菊池那明, 今村穣
    • Related Report
      2008 Self-evaluation Report
  • [Book] New expression of the chemical bond in hydrides using atomization energies (Adv. Quant. Chem., 54, 145-160)2008

    • Author(s)
      Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
    • Related Report
      2008 Self-evaluation Report
  • [Book] Nuclear orbital plus molecular orbital (NOMO) theory : Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation (Int. J. Quant. Chem. 107, 2849?2869)2007

    • Author(s)
      H. Nakai
    • Related Report
      2008 Self-evaluation Report

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Published: 2006-04-01   Modified: 2018-03-28  

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