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Development and application of black-box quantum chemical theory for large strongly correlated systems

Research Project

Project/Area Number 25810011
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionHokkaido University

Principal Investigator

Kobayashi Masato  北海道大学, 理学研究院, 助教 (40514469)

Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords理論化学 / 量子化学 / 静的電子相関 / Hartree-Fock-Bogoliubov法 / 分割統治法 / 大規模系計算 / ビラジカル / 有限温度MP2法 / 有限温度MP2 / エネルギー勾配法 / 分子構造最適化
Outline of Final Research Achievements

The black-box computational method that enables us to perform quantum chemical calculations of large strongly correlated electronic systems was developed. The divide-and-conquer (DC) method was used to treat large systems, while the Hartree-Fock-Bogoliubov (HFB) method based on the electron-pair wave functions (geminals) was used to consider the strong electron correlation. In particular, we developed the adaptive DC method that controls the energy error introduced by the DC method, the HFB energy gradient method, and the DC-HFB method that combines the DC method and HFB method.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (35 results)

All 2016 2015 2014 2013

All Journal Article (9 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 9 results,  Acknowledgement Compliant: 2 results,  Open Access: 2 results) Presentation (26 results) (of which Int'l Joint Research: 9 results,  Invited: 7 results)

  • [Journal Article] Mechanisms of Ligand Exchange and Ligand Coupling Reactions of Sb and Te Compounds2016

    • Author(s)
      小林正人, 黒田悠介, 秋葉欣哉, 武次徹也
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 14 Issue: 6 Pages: 199-200

    • DOI

      10.2477/jccj.2015-0058

    • NAID

      130005122726

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Coordination Phenomena of Alkali Metal, Alkaline Earth Metal, and Indium Ions with the 1,3,6-Naphthalenetrisulfonate Ion in Protic and Aprotic Solvents2016

    • Author(s)
      X. Chen, M. Hojo, Z. Chen, M. Kobayashi
    • Journal Title

      J. Mol. Liq.

      Volume: 214 Pages: 369-377

    • DOI

      10.1016/j.molliq.2015.11.040

    • NAID

      120006382273

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Spin-orbit coupling effects on low-lying electronic states of PtCN/PtNC and PdCN/PdNC2016

    • Author(s)
      Y. Ono, Y. Kondo, M. Kobayashi, T. Taketsugu
    • Journal Title

      Chem. Lett.

      Volume: 45 Issue: 4 Pages: 478-480

    • DOI

      10.1246/cl.151210

    • NAID

      130005143999

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C3v Geometrical Structures2015

    • Author(s)
      K. Yanagisawa, T. Nakanishi, Y. Kitagawa, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, Y. Hasegawa
    • Journal Title

      Eur. J. Inorg. Chem.

      Volume: 2015 Issue: 28 Pages: 4769-4774

    • DOI

      10.1002/ejic.201500820

    • NAID

      120005906890

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Second-Order Moller-Plesset Perturbation (MP2) Theory at Finite Temperature: Relation with Surjan's Density Matrix MP2 and Its Application to Linear-Scaling Divide-and-Conquer Method2015

    • Author(s)
      M. Kobayashi, T. Taketsugu
    • Journal Title

      Theor. Chem. Acc.

      Volume: 134 Issue: 9 Pages: 107-107

    • DOI

      10.1007/s00214-015-1710-y

    • NAID

      120005828498

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on the Ligand Coupling Reaction of Hypervalent Pentacoordinate Antimony Compounds2015

    • Author(s)
      M. Kobayashi, Y. Kuroda, K.-y. Akiba, T. Taketsugu
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 88 Issue: 11 Pages: 1584-1590

    • DOI

      10.1246/bcsj.20150231

    • NAID

      130005108568

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Specific Coordination Phenomena of Alkaline Earth Metal Ions with Aromatic Sulfonate Ions in Alcohols and Binary Solvents of Acetonitrile-Alcohols2014

    • Author(s)
      X. Chen, K. Ayabe, M. Hojo, Z. Chen, M. Kobayashi
    • Journal Title

      J. Mol. Liq.

      Volume: 199 Pages: 445-453

    • DOI

      10.1016/j.molliq.2014.08.005

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Journal Article] Gradient of Molecular Hartree-Fock-Bogoliubov Energy with a Linear Combination of Atomic Orbital Quasiparticle Wave Functions2014

    • Author(s)
      M. Kobayashi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 140 Issue: 8

    • DOI

      10.1063/1.4866796

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Novel approach to excited-state calculations of large molecules based on divide-and-conquer method : Application to photoactive yellow protein2013

    • Author(s)
      Takeshi Yoshikawa, Masato Kobayashi, Atsuhiko Fujii, and Hiromi Nakai
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 117 Issue: 18 Pages: 5565-5573

    • DOI

      10.1021/jp401819d

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] On the finite temperature MP2 and density matrix MP22016

    • Author(s)
      M. Kobayashi
    • Organizer
      2016 EMN Meeting on Computation and Theory
    • Place of Presentation
      ラスベガス(米国)
    • Year and Date
      2016-10-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Fragmentation-based approach to static electron correlation: Divide-and-conquer Hartree-Fock-Bogoliubov method2016

    • Author(s)
      M. Kobayashi, T. Taketsugu
    • Organizer
      The Ninth Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      グランドフォークス(米国)
    • Year and Date
      2016-07-17
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 階層型バッファ領域を用いた分割統治(DC)法における誤差の自動制御2016

    • Author(s)
      藤森俊和, 小林正人, 武次徹也
    • Organizer
      第19回理論化学討論会
    • Place of Presentation
      早稲田大学(東京都・新宿区)
    • Year and Date
      2016-05-23
    • Related Report
      2015 Annual Research Report
  • [Presentation] 大規模系の量子化学計算と高次元データ抽出2016

    • Author(s)
      小林正人
    • Organizer
      分子技術イニシアティブセミナー「分子技術と理論計算・データ科学」
    • Place of Presentation
      大阪大学(大阪府・豊中市)
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] MP2 theory at finite temperature: Relation with density matrix MP2 and its application to divide-and-conquer method2016

    • Author(s)
      M. Kobayashi, T. Taketsugu
    • Organizer
      The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry
    • Place of Presentation
      高雄(台湾)
    • Year and Date
      2016-01-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分割統治(DC)法による大規模近似量子化学計算: 誤差の制御手法開発2016

    • Author(s)
      藤森俊和, 小林正人, 武次徹也
    • Organizer
      化学系学協会北海道支部2016年冬季研究発表会
    • Place of Presentation
      北海道大学(北海道・札幌市)
    • Year and Date
      2016-01-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of a massive parallel code for quantum chemical molecular dynamics simulations: DC-DFTB-K program2015

    • Author(s)
      Y. Nishimura, H. Nishizawa, M. Kobayashi, S. Irle, H. Nakai
    • Organizer
      2015 International Chemical Congress of Pacific Basin Societies
    • Place of Presentation
      ホノルル(米国)
    • Year and Date
      2015-12-19
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Toward large-scale quantum chemical calculations with static and dynamical electron correlations2015

    • Author(s)
      M. Kobayashi, T. Taketsugu
    • Organizer
      2015 International Chemical Congress of Pacific Basin Societies
    • Place of Presentation
      ホノルル(米国)
    • Year and Date
      2015-12-17
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Divide-and-Conquer Method for Large-Scale Quantum Chemical Calculations2015

    • Author(s)
      M. Kobayashi
    • Organizer
      11th Nanjing University - Hokkaido University - NIMS/MANA Joint Symposium
    • Place of Presentation
      南京(中国)
    • Year and Date
      2015-10-16
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Development of linear-scaling divide-and-conquer DFTB method: Massively parallel DC-DFTB calculations on the K computer2015

    • Author(s)
      Y. Nishimura, H. Nishizawa, M. Kobayashi, S. Irle, H. Nakai
    • Organizer
      Development of next generation accurate approximate DFTB methods
    • Place of Presentation
      ベルリン(ドイツ)
    • Year and Date
      2015-10-14
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] ジェミナル理論およびHFB法を用いたビラジカル性分子の非線形光学応答計算2015

    • Author(s)
      小林正人, 福田幸太郎, 中野雅由, 武次徹也
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学(東京都・目黒区)
    • Year and Date
      2015-09-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] Finite-temperature MP2 and density-matrix Laplace MP2: The relation between them and their application to the divide-and-conquer method2015

    • Author(s)
      M. Kobayashi, T. Taketsugu
    • Organizer
      ICQC 2015 Satellite Symposium “Novel Computational Methods for Quantitative Electronic Structure Calculations”
    • Place of Presentation
      理化学研究所計算科学研究機構(兵庫県・神戸市)
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Recent advances in divide-and-conquer density-functional tight-binding molecular dynamics simulations2015

    • Author(s)
      Y. Nishimura, H. Nishizawa, M. Kobayashi, S. Irle, H. Nakai
    • Organizer
      ICQC 2015 Satellite Symposium “Novel Computational Methods for Quantitative Electronic Structure Calculations”
    • Place of Presentation
      理化学研究所計算科学研究機構(兵庫県・神戸市)
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 有限温度MP2法と密度行列Laplace MP2法: 関連性と分割統治(DC)計算への適用2015

    • Author(s)
      小林正人, 武次徹也
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学(大阪府・豊中市)
    • Year and Date
      2015-05-20
    • Related Report
      2015 Annual Research Report
  • [Presentation] 有限温度MP2法と密度行列Laplace MP2法: 関連性と分割統治(DC)計算への適用2015

    • Author(s)
      小林正人, 武次徹也
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学, 豊中市
    • Year and Date
      2015-05-20
    • Related Report
      2014 Research-status Report
  • [Presentation] Parallel implementation of divide-and-conquer quantum chemistry2014

    • Author(s)
      M. Kobayashi
    • Organizer
      4th International Workshop on Massively Parallel Programming Now in Quantum Chemistry and Physics
    • Place of Presentation
      東京大学, 文京区
    • Year and Date
      2014-11-23
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Geometry optimizations by the molecular Hartree-Fock-Bogoliubov (HFB) method2014

    • Author(s)
      M. Kobayashi, T. Taketsugu
    • Organizer
      The 19th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XIX)
    • Place of Presentation
      フーロンホテル淡水, 台湾
    • Year and Date
      2014-11-13
    • Related Report
      2014 Research-status Report
  • [Presentation] HFB法により静的電子相関を考慮した分子構造最適化計算2014

    • Author(s)
      小林正人, 武次徹也
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学, 東広島市
    • Year and Date
      2014-09-24
    • Related Report
      2014 Research-status Report
  • [Presentation] Static Electron Correlations Described via Two-Electron Wave Functions2014

    • Author(s)
      M. Kobayashi
    • Organizer
      Collaborative Conference on Materials Research (CCMR) 2014
    • Place of Presentation
      松島国際会議場, 韓国
    • Year and Date
      2014-06-25
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 分割統治(DC)法におけるエネルギー誤差の摂動的算定: DC計算のオートメーションに向けて2014

    • Author(s)
      小林正人, 武次徹也
    • Organizer
      第17回理論化学討論会
    • Place of Presentation
      名古屋大学, 名古屋市
    • Year and Date
      2014-05-24
    • Related Report
      2014 Research-status Report
  • [Presentation] Hartree-Fock-Bogoliubov法を用いた量子化学計算の検討2013

    • Author(s)
      小林正人
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡あいれふ,福岡県
    • Related Report
      2013 Research-status Report
  • [Presentation] Hartree-Fock-Bogoliubov法による分子の電子状態計算とエネルギー勾配法2013

    • Author(s)
      小林正人
    • Organizer
      日本コンピュータ化学会2013春季年会
    • Place of Presentation
      東京工業大学,目黒区
    • Related Report
      2013 Research-status Report
  • [Presentation] Development of efficient quantum chemical calculation methods for nano material research2013

    • Author(s)
      M. Kobayashi
    • Organizer
      Collaborative Conference on Materials Research (CCMR) 2013
    • Place of Presentation
      ラマダプラザ済州ホテル,韓国
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Geminal-based wavefunction theory and its perturbative improvement2013

    • Author(s)
      M. Kobayashi, M. Tarumi, and H. Nakai
    • Organizer
      8th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VIII)
    • Place of Presentation
      ブダペストコングレスセンター,ハンガリー
    • Related Report
      2013 Research-status Report
  • [Presentation] ペア行列を用いた平均場電子状態計算による静的電子相関の取り扱い2013

    • Author(s)
      小林正人
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ,京都府
    • Related Report
      2013 Research-status Report
  • [Presentation] Divide-and-conquer method for linear-scaling electronic structure calculations2013

    • Author(s)
      M. Kobayashi
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      東大寺総合文化センター,奈良県
    • Related Report
      2013 Research-status Report
    • Invited

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Published: 2014-07-25   Modified: 2019-07-29  

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