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Accurately predictive quantum chemistry based on the exact Schroedinger equation and comprehensive chemical principles

Research Project

Project/Area Number 16H02257
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionQuantum Chemistry Research Institute

Principal Investigator

Nakatsuji Hiroshi  認定NPO法人量子化学研究協会, 研究所, 理事長 (90026211)

Research Collaborator NAKASHIMA hiroyuki  
KUROKAWA yusaku  
MIYAHARA tomoo  
Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥45,500,000 (Direct Cost: ¥35,000,000、Indirect Cost: ¥10,500,000)
Fiscal Year 2018: ¥14,690,000 (Direct Cost: ¥11,300,000、Indirect Cost: ¥3,390,000)
Fiscal Year 2017: ¥14,690,000 (Direct Cost: ¥11,300,000、Indirect Cost: ¥3,390,000)
Fiscal Year 2016: ¥16,120,000 (Direct Cost: ¥12,400,000、Indirect Cost: ¥3,720,000)
Keywordsシュレーディンガー方程式 / 化学の支配原理 / 正確な解法 / 予言的量子化学の構築 / 化学産業への波及 / 生物学への波及 / 自由完員関数理論 / Free-Complement Theory / Chemical Formula Theory / 新しい原子・分子の電子構造理論 / 両理論の融合による革新的量子化学理論の誕生 / 量子化学 / 化学の支配方程式 / Chemistry Formula Theory / 正確な一般解法 / 予言的量子化学の建設
Outline of Final Research Achievements

Chemistry and biology are governed by the principles of quantum mechanics. Therefore, if we can find a general theory of solving the Schroedinger equation (SE) , we would be able to predict accurately the chemical and biological phenomena. However, this dream has long been not realized for over 80 years. However, in 2004, H. Nakatsuji, the principle researcher of this project, found a general method of solving the SE. Then, he and his collaborators at QCRI have tackled to a difficult subject, that is to realize a useful framework of theories and methods of solving the SE that can really contribute to real chemical and biological studies. After many attacks, they found a very useful and easy method of solving the SE that can be used even by experimentalists. This methodology will lead chemistry and chemical biology toward a science of non-empiricism. Considering the great contributions of chemical and biological industries, this contribution will affect every aspect of our life.

Academic Significance and Societal Importance of the Research Achievements

化学はこれまで経験的な学問であると言われてきたが、本研究によってその支配原理が正確かつ容易な方法で解かれた事から、理論による定量的な予測が可能かつ常識とになり、経験論を乗り越えて、化学が飛躍的な進歩を遂げる基礎が確立されたことになる。本研究代表者らは、本課題の今後の展開を目指して、その実用的プログラム開発などに取り組んでいる。その成果により、学問が変わるだけでなく、化学の現代社会における役割の大きさからして、社会のあらゆる所にその貢献が波及するであろう。また、基礎原理は同じである生物の分野に対しても、革新的な影響を与えるであろう。人類の幸福に貢献できたらと思う。

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • Research Products

    (29 results)

All 2019 2018 2017 2016 Other

All Journal Article (12 results) (of which Peer Reviewed: 12 results,  Open Access: 1 results) Presentation (15 results) (of which Int'l Joint Research: 12 results,  Invited: 14 results) Book (1 results) Remarks (1 results)

  • [Journal Article] Solving the Schroedinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms2019

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 4

    • DOI

      10.1063/1.5065565

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the Schroedinger Equation of Hydrogen Molecule with the Free-Complement Variational Theory: Essentially Exact Potential Curves and Vibrational Levels of the Ground and Excited States of Σ symmetry2019

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima, and Hiroshi Nakatsuji
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 21 Issue: 12 Pages: 6327-6340

    • DOI

      10.1039/c8cp05949g

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Photoelectron spectrum of NO2-: SAC‐CI gradient study of vibrational‐rotational structures2019

    • Author(s)
      Tomoo Miyahara, Hiroshi Nakatsuji
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 360-374

    • DOI

      10.1002/jcc.25608

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Light-Driven Proton, Sodium Ion, and Chloride Ion Transfer Mechanisms in Rhodopsins: SAC-CI Study2019

    • Author(s)
      Tomoo Miyahara, Hiroshi Nakatsuji
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 9 Pages: 1766-1784

    • DOI

      10.1021/acs.jpca.8b10203

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the Schroedinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory2018

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, and Yusaku I. Kurokawa
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 11

    • DOI

      10.1063/1.5040376

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the Schroedinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules2018

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, and Yusaku I. Kurokawa
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 11

    • DOI

      10.1063/1.5040377

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the Schroedinger equation of hydrogen molecule with the free complement-local Schroedinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ2018

    • Author(s)
      Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 24

    • DOI

      10.1063/1.5060659

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine2018

    • Author(s)
      Tomoo Miyahara and Hiroshi Nakatsuji
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 122 Issue: 1 Pages: 100-118

    • DOI

      10.1021/acs.jpca.7b09733

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Circular Dichroism Spectroscopy with the SAC-CI methodology: A ChiraSac Study2018

    • Author(s)
      Tomoo Miyahara and Hiroshi Nakatsuji
    • Journal Title

      Frontiers of Quantum Chemistry

      Pages: 21-47

    • DOI

      10.1007/978-981-10-5651-2_2

    • ISBN
      9789811056505, 9789811056512
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the Schroedinger equations of organic and inorganic molecules by the K computer2017

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa, and Tomoo Miyahara
    • Journal Title

      HPCI Research Report

      Volume: 2 Pages: 39-45

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] General coalescence conditions for the exact wave functions: Higher-order relations for Coulombic and non-Coulombic systems2016

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima and Hiroshi Nakatsuji
    • Journal Title

      Advances in Quantum Chemistry

      Volume: 73 Pages: 59-79

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the Schroedinger Equation of Harmonium Systems with the Free-Complement Local-Schroedinger-Equation method2016

    • Author(s)
      Yusaku I. Kurokawa and Hiroshi Nakatsuji
    • Journal Title

      Proceedings of the 16th International Conference on Computational and Mathematical Methods in Science and Engineering Costa Ballena (Rota)

      Volume: V Pages: 1427-1432

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Presentation] Solving the Schroedinger equation for doing chemistry easier2019

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      The University of Utah (Special lecture)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] General electronic structure theory covering exact and variational solutions of the Schroedinger equation2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      7th JCS Symposium
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent Developments of the Free Complement (FC) Theory2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      16th International Congress of Quantum Chemistry (ICQC)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Free Complement (FC) Theory as a General Electronic Structure Theory2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Understanding Chemistry and Biochemistry with Conceptual Models (16th ICQC Satellite meeting)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Special Guest Lecture2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Gaussian Workshop - Introduction to Guassin: Theory and Practice -
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Free-Complement Chemistry-Formula (FC-CF) Theory2018

    • Author(s)
      中辻 博,中嶋 浩之,黒川 悠索
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Solving the Schroedinger equation of atoms and molecules with the free complement theory, FC-CF theory: exact and variational theories2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      255th ACS meeting, New Orleans, LA., Mar 18-22 (2018)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Compact valence bond wave functions that leads to the exact solution of the Schroedinger equation2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      VB-NonorCI workshop
    • Place of Presentation
      Institute Henri Poincarré, Paris, France
    • Year and Date
      2017-03-27
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] exactな量子化学理論の構築2017

    • Author(s)
      中辻 博
    • Organizer
      スーパーコンピュータワークショップ2016「これまでの理論・計算科学を振り返り今後を展望する
    • Place of Presentation
      自然科学研究機構, 岡崎コンファレンスセンター、岡崎
    • Year and Date
      2017-02-01
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Compact valence bond wave functions that leads to the exact solution of the Schroedinger equation2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      VB-CI workshop, Institute Henri Poincarre, Paris, France, Mar. 27-30 (2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Plenary talk for WATOC 2016 Schroedinger medal: Exact general theory for solving Schroedinger equations of atoms and molecules: Free-complement theory and applications2017

    • Author(s)
      Hiroshi Nakatsuji (2016 Schroedinger medal of WATOC: For the discovery and development of general methods of solving the Schroedinger equation of atoms and molecules)
    • Organizer
      11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Gasteig Cultural Center, Munich, Germany, Aug. 27- Sep. 1 (2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Solving the Schroedinger equation of atoms and molecules with local free complement theory - Two aspects of the theory -2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      The Eighth Asia-Pacific Conference on Theoretical and Computational Chemistry APCTCC-8, Victor Menezes Convention Centre, Indian Institute of Technology, Mumbai, India, Dec. 15-17 (2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Free-Complement Valence-Bond Theory for Solving the Schroedinger Equation of Molecules2016

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Workshop on Current Trends and Future Directions in Relativistic Many Electron Theories
    • Place of Presentation
      Tokyo Institute of Technology, Ookayama, Tokyo, Japan
    • Year and Date
      2016-09-26
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 量子力学原理と化学概念を融合する正確な予言的量子化学の構築2016

    • Author(s)
      中辻 博
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸ファッションマート、神戸
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Formulation of Free-Complement Valence Bond Method for Solving the Schroedinger Equation of Atoms and Molecules2016

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      ISTCP IX 2016
    • Place of Presentation
      Alerus Center, Grand Forks, ND, USA
    • Year and Date
      2016-07-17
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Book] Frontiers of Quantum Chemistry2017

    • Author(s)
      Tomoo Miyahara and Hiroshi Nakatsuji
    • Publisher
      Splinger
    • Related Report
      2016 Annual Research Report
  • [Remarks] 認定NPO法人 量子化学研究協会研究所

    • URL

      http://www.qcri.or.jp/

    • Related Report
      2018 Annual Research Report

URL: 

Published: 2016-04-21   Modified: 2020-03-30  

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