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Study of Chemical Theory Based on Quantum Field Theory

Research Project

Project/Area Number 26810004
Research Category

Grant-in-Aid for Young Scientists (B)

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

Principal Investigator

Ichikawa Kazuhide  京都大学, 工学研究科, 助教 (50401287)

Research Collaborator TACHIBANA Akitomo  京都大学, 大学院工学研究科, 教授
SENAMI Masato  京都大学, 大学院工学研究科, 講師
Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Keywords電子ストレステンソル密度 / 量子電磁力学 / 化学結合理論 / 電子運動エネルギー密度 / 領域化学ポテンシャル / 化学反応性指標 / 化学反応性理論
Outline of Final Research Achievements

The concepts of electronic stress tensor density and energy density give new viewpoints for conventional ideas in chemistry. In this study, we scrutinize the electronic stress tensor and energy density and other related quantities such as tension density and kinetic energy density, which are based on quantum field theory, and show their connection to the concepts in chemistry. The findings are: (i) relation between zero surface of the electronic kinetic energy density and size of atoms, (ii) meaning of separatrix of the tension field as a boundary surface of atoms in a molecule, (iii) interpretation of energy density based bond order as directional derivative of a total energy of a molecule regarding the bond direction, and (iv) eigenvalues of the stress tensor as tools to classify types of chemical bond.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (31 results)

All 2016 2015 2014 Other

All Int'l Joint Research (1 results) Journal Article (9 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 9 results,  Acknowledgement Compliant: 6 results,  Open Access: 1 results) Presentation (19 results) (of which Int'l Joint Research: 3 results,  Invited: 4 results) Remarks (1 results) Funded Workshop (1 results)

  • [Int'l Joint Research] Murdoch University(Australia)

    • Related Report
      2015 Research-status Report
  • [Journal Article] Theoretical Study of Lithium Ionic Conductors by Electronic Stress Tensor Density and Electronic Kinetic Energy Density2016

    • Author(s)
      Hiroo Nozaki, Yosuke Fujii, Kazuhide Ichikawa, Taku Watanabe, Yuichi Aihara, Akitomo Tachibana
    • Journal Title

      Journal of Computational Chemistry

      Volume: 37 Issue: 20 Pages: 1924-1934

    • DOI

      10.1002/jcc.24409

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Computational Method for the Retarded Potential in the Real-Time Simulation of Quantum Electrodynamics2016

    • Author(s)
      Masahiro Fukuda, Kento Naito, Kazuhide Ichikawa, Akitomo Tachibana
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 印刷中 Issue: 12 Pages: 932-938

    • DOI

      10.1002/qua.25103

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Tension density as counter force to the Lorentz force density2016

    • Author(s)
      Hiroo Nozaki, Masato Senami, Kazuhide Ichikawa, and Akitomo Tachibana
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 55 Issue: 8S2 Pages: 08PE01-08PE01

    • DOI

      10.7567/jjap.55.08pe01

    • NAID

      210000147009

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical study of atoms by the electronic kinetic energy density and stress tensor density2016

    • Author(s)
      Hiroo Nozaki, Kazuhide Ichikawa, Akitomo Tachibana
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 116 Issue: 7 Pages: 504-514

    • DOI

      10.1002/qua.25073

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Dynamical Picture of Spin Hall Effect Based on Quantum Spin Vorticity Theory2016

    • Author(s)
      Masahiro Fukuda , Kazuhide Ichikawa , Masato Senami , Akitomo Tachibana
    • Journal Title

      AIP Advances

      Volume: 6 Issue: 2

    • DOI

      10.1063/1.4942087

    • NAID

      120005980851

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Bonding in doped gallium nanoclusters: Insights from regional DFT2016

    • Author(s)
      David J. Henry, Kazuhide Ichikawa, Hiroo Nozaki, Akitomo Tachibana
    • Journal Title

      Computational Materials Science

      Volume: 115 Pages: 145-153

    • DOI

      10.1016/j.commatsci.2016.01.008

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electronic Stress Tensor Analysis of Molecules in Gas Phase of CVD Process for GeSbTe Alloy2015

    • Author(s)
      Hiroo Nozaki, Yuji Ikeda, Kazuhide Ichikawa, Akitomo Tachibana
    • Journal Title

      Journal of Computational Chemistry

      Volume: 印刷中 Issue: 16 Pages: 1240-1251

    • DOI

      10.1002/jcc.23920

    • NAID

      120005676693

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Use of Electronic Stress Tensor Density and Energy Density in Chemistry2014

    • Author(s)
      Kazuhide Ichikawa, Hiroo Nozaki, Akitomo Tachibana
    • Journal Title

      Materials Science Forum

      Volume: 783-786 Pages: 2207-2212

    • DOI

      10.4028/www.scientific.net/msf.783-786.2207

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Study of simulation method of time evolution of atomic and molecular systems by quantum electrodynamics2014

    • Author(s)
      K. Ichikawa, M. Fukuda, A. Tachibana
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 114, 23 Issue: 23 Pages: 1567-1580

    • DOI

      10.1002/qua.24726

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Presentation] Theoretical study of atomic and molecular systems by electronic stress tensor density and kinetic energy density2016

    • Author(s)
      Kazuhide Ichikawa, Hiroo Nozaki, Akitomo Tachibana
    • Organizer
      日本化学会第96春季年会(2016)
    • Place of Presentation
      同志社大学
    • Year and Date
      2016-03-25
    • Related Report
      2015 Research-status Report
  • [Presentation] Theoretical Study of Local Electric Conductive Properties by Electronic Tension Density2016

    • Author(s)
      Hiroo Nozaki, Masato Senami, Kazuhide Ichikawa, Akitomo Tachibana
    • Organizer
      Thermec' 2016
    • Place of Presentation
      Graz, Austria
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Study of atomic and molecular systems by electronic stress tensor density and kinetic energy density2016

    • Author(s)
      Kazuhide Ichikawa, Akitomo Tachibana
    • Organizer
      4th Changsha International Workshop on Theoretical and Computational Chemistry with Materials 2016
    • Place of Presentation
      Changsha, China
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子ストレステンソル密度と電子運動エネルギー 密度による原子分子系の理論的研究2016

    • Author(s)
      Kazuhide Ichikawa, Akitomo Tachibana
    • Organizer
      第4回CUTEシンポジウム
    • Place of Presentation
      三重
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Study of Spacetime-Resolved Simulation Method Based on QED2015

    • Author(s)
      Kazuhide Ichikawa, Masahiro Fukuda, Akitomo Tachibana
    • Organizer
      6th JCS International Symposium on Theoretical Chemistry (JCS-2015)
    • Place of Presentation
      Congress Center of the Slovak Academy of Sciences, Smolenice Castle, Slovakia
    • Year and Date
      2015-10-12
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 異核二原子分子の領域エネルギーの核間距離依存性に関する研究2015

    • Author(s)
      内藤健人、埜崎寛雄、市川和秀、立花明知
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-18
    • Related Report
      2015 Research-status Report
  • [Presentation] 電子ストレステンソル密度の原子核間距離依存性による化学結合性の理論的研究2015

    • Author(s)
      谷内公紀、埜崎寛雄、市川和秀、立花明知
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-18
    • Related Report
      2015 Research-status Report
  • [Presentation] 量子電磁力学におけるハイゼンベルク演算子の時間発展と波動関数の時間発展2015

    • Author(s)
      市川和秀、福田将大、立花明知
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-17
    • Related Report
      2015 Research-status Report
  • [Presentation] 量子電磁力学に基づく時間空間分解シミュレーション方法の研究2015

    • Author(s)
      市川和秀、福田将大、立花明知
    • Organizer
      基研研究会「熱場の量子論とその応用」
    • Place of Presentation
      京都大学
    • Year and Date
      2015-09-01
    • Related Report
      2015 Research-status Report
  • [Presentation] 量子電磁力学による時間発展シミュレーション方法の研究2015

    • Author(s)
      市川和秀、福田将大、立花明知
    • Organizer
      基研研究会「量子制御技術の発展により拓かれる量子情報の新時代」
    • Place of Presentation
      京都大学
    • Year and Date
      2015-07-14
    • Related Report
      2015 Research-status Report
  • [Presentation] 量子電磁力学による時間空間分解シミュレーション方法の研究2015

    • Author(s)
      市川和秀、福田将大、立花明知
    • Organizer
      第12回原子・分子・光科学(AMO)討論会
    • Place of Presentation
      東京大学
    • Year and Date
      2015-06-19
    • Related Report
      2015 Research-status Report
  • [Presentation] QED による時間発展:演算子の時間発展と波束の時間発展2015

    • Author(s)
      市川和秀、福田将大、内藤健人、立花明知
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学
    • Year and Date
      2015-05-22
    • Related Report
      2015 Research-status Report
  • [Presentation] 二原子分子における電子ストレステンソル密度の核間距離依存性の理論的研究2015

    • Author(s)
      谷内公紀、埜崎寛雄、市川和秀、立花明知
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学
    • Year and Date
      2015-05-20
    • Related Report
      2015 Research-status Report
  • [Presentation] 二原子分子の領域エネルギーの核間距離依存性に関する研究2015

    • Author(s)
      内藤健人、埜崎寛雄、市川和秀、立花明知
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学
    • Year and Date
      2015-05-20
    • Related Report
      2015 Research-status Report
  • [Presentation] 4成分Rigged QEDにおける電子質量のくりこみについて2014

    • Author(s)
      市川 和秀,福田 将大,立花 明知
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学
    • Year and Date
      2014-09-22
    • Related Report
      2014 Research-status Report
  • [Presentation] 周期系における電子ストレステンソル密度による化学結合の理論的研究2014

    • Author(s)
      埜崎 寛雄,市川 和秀,立花 明知
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学
    • Year and Date
      2014-09-22
    • Related Report
      2014 Research-status Report
  • [Presentation] 水素化金属クラスターの電子ストレステンソル密度による理論的研究2014

    • Author(s)
      宮本 英宜,埜崎 寛雄,市川 和秀,立花 明知
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学
    • Year and Date
      2014-09-22
    • Related Report
      2014 Research-status Report
  • [Presentation] 4成分Rigged QED における遅延ポテンシャル項の計算について2014

    • Author(s)
      市川和秀、福田 将大、立花 明知
    • Organizer
      第17回理論化学討論会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2014-05-22
    • Related Report
      2014 Research-status Report
  • [Presentation] 電子ストレステンソル密度によるGe, Sb, Te 原子を含む化学結合に対する理論的研究2014

    • Author(s)
      埜崎 寛雄、市川 和秀、立花 明知
    • Organizer
      第17回理論化学討論会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2014-05-22
    • Related Report
      2014 Research-status Report
  • [Remarks] QEDynamics

    • URL

      http://www.tachibana.kues.kyoto-u.ac.jp/qed/index.html

    • Related Report
      2016 Annual Research Report 2015 Research-status Report 2014 Research-status Report
  • [Funded Workshop] Symposium: New Generation Quantum Theory -Particle Physics, Cosmology, and Chemistry-2016

    • Place of Presentation
      Kyoto University
    • Year and Date
      2016-03-07
    • Related Report
      2015 Research-status Report

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Published: 2014-04-04   Modified: 2018-03-22  

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