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Dynamical Theory of Chemical Bond by Localized Electron Wavepackets

Research Project

Project/Area Number 26620007
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionTokyo Woman's Christian University (2017)
Kyoto University (2014-2016)

Principal Investigator

Ando Koji  東京女子大学, 現代教養学部, 教授 (90281641)

Project Period (FY) 2014-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Keywords電子ダイナミクス / 量子動力学 / 電子状態 / 原子価結合理論 / 理論化学
Outline of Final Research Achievements

Electrons in molecules have been described, in the standard theories of past 80 years, by delocalized quantum waves. However, theory to describe time-dependent dynamics along this line has not been established. In this work, we proposed and examined a new theory that exploit localized electron wave packets. In particular, we have demonstrated that the theory can describe in a compact and accurate manner the high-frequency spectra of light emitted from electrons in motion induced by intense laser pulse.

Report

(5 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (32 results)

All 2018 2017 2016 2015 2014

All Journal Article (13 results) (of which Peer Reviewed: 13 results,  Acknowledgement Compliant: 7 results,  Open Access: 4 results) Presentation (18 results) (of which Int'l Joint Research: 4 results,  Invited: 5 results) Book (1 results)

  • [Journal Article] Potential energy surfaces for electron dynamics modeled by floating and breathing Gaussian wave packets with valence-bond spin-coupling: An analysis of high-harmonic generation spectrum2018

    • Author(s)
      Ando Koji
    • Journal Title

      The Journal of Chemical Physics

      Volume: 148 Issue: 9 Pages: 094305-094305

    • DOI

      10.1063/1.5012575

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Localized electron wave packet description of chemical bond and excitation: Floating and breathing Gaussian with valence-bond coupling2017

    • Author(s)
      Ando Koji
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 1116 Pages: 159-162

    • DOI

      10.1016/j.comptc.2017.02.028

    • NAID

      120006334860

    • Related Report
      2017 Annual Research Report 2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Electron excitation dynamics in a molecule modeled by valence-bond coupled localized electron wave packets2017

    • Author(s)
      安藤 耕司
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 16 Issue: 5 Pages: 133-134

    • DOI

      10.2477/jccj.2017-0056

    • NAID

      130006342143

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] FMO3-LCMO study of electron transfer coupling matrix element and pathway: Application to hole transfer between two triptophanes through cis- and trans-polyproline-linker systems2016

    • Author(s)
      Hirotaka Kitoh-Nishioka and Koji Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 145 Issue: 11

    • DOI

      10.1063/1.4962626

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Distinct structural and dynamical difference between supercooled and normal liquids of hydrogen molecules2016

    • Author(s)
      Kim Hyeon-Deuk and Koji Ando
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 18 Issue: 4 Pages: 2314-2318

    • DOI

      10.1039/c5cp06615h

    • NAID

      120005715404

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A corpuscular picture of electrons in chemical bond2016

    • Author(s)
      Koji Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 144 Issue: 12

    • DOI

      10.1063/1.4944827

    • NAID

      120005741179

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Computational study on the roles of amino acid residues in the active site formation mechanism of blu-light photoreceptors2015

    • Author(s)
      Ryuma Sato, Hirotaka Kitoh-Nishioka, Koji Ando, and Takahisa Yamato
    • Journal Title

      Chemical Physics Letters

      Volume: 633 Pages: 247-251

    • DOI

      10.1016/j.cplett.2015.05.066

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Dynamical and structural analyses of solid hydrogen under vapor pressure2015

    • Author(s)
      Kim Hyeon-Deuk and Koji Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 143 Issue: 17

    • DOI

      10.1063/1.4935509

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Path integral Monte Carlo study of hydrogen tunneling effect on dielectric properties of molecular crystal 5-Bromo-9-hydroxyphenalenone2015

    • Author(s)
      H. Otaki, K. Ando
    • Journal Title

      Chem. Phys.

      Volume: 446 Pages: 118-126

    • DOI

      10.1016/j.chemphys.2014.11.013

    • NAID

      120005853249

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Charge-Transfer Matrix Elements by FMO-LCMO Approach: Hole Transfer in DNA with Parameter Tuned Range-Separated DFT2015

    • Author(s)
      Hirotaka Kitoh-Nishioka and Koji Ando
    • Journal Title

      Chemical Physics Letters

      Volume: 621 Pages: 96-101

    • DOI

      10.1016/j.cplett.2014.12.057

    • NAID

      120005743619

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Quantum Molecular Dynamics Simulation of Liquid Para-Hydrogen by Nuclear and Electron Wave Packet Approach2014

    • Author(s)
      K. Hyeon-Deuk, K. Ando
    • Journal Title

      J. Chem. Phys.

      Volume: 140 Issue: 17

    • DOI

      10.1063/1.4874635

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Mixed quantal-semiquantal dynamics with stochastic particles for backreaction2014

    • Author(s)
      K. Ando
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 14

    • DOI

      10.1063/1.4897532

    • NAID

      120005512251

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Correlations of Intra- and Intermolecular Dynamics and Structure in Liquid para -Hydrogen2014

    • Author(s)
      K. Hyeon-Deuk, K. Ando
    • Journal Title

      Physical Review B

      Volume: 90 Issue: 16

    • DOI

      10.1103/physrevb.90.165132

    • NAID

      120005511087

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] 原子価結合局在電子波束による分子内電子の励起ダイナミクス2017

    • Author(s)
      安藤耕司
    • Organizer
      分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 原子価結合局在電子波束による分子内電子励起ダイナミクス2017

    • Author(s)
      安藤耕司
    • Organizer
      日本コンピューター化学会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 局在電子波束による分子内電子の励起ダイナミクス2016

    • Author(s)
      安藤耕司
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] 誘起双極子を取り入れた量子モンテカルロ法による水素結合性分子結晶の誘電相転移と同位体効果2016

    • Author(s)
      大滝大樹、安藤耕司
    • Organizer
      パイ電子系物性科学の最前線
    • Place of Presentation
      東京大学物性研究所
    • Year and Date
      2016-08-08
    • Related Report
      2016 Research-status Report
  • [Presentation] Electronic excited states calculation from localized electron wave packet dynamics2016

    • Author(s)
      Koji Ando
    • Organizer
      第32回化学反応討論会
    • Place of Presentation
      大宮ソニックシティー
    • Year and Date
      2016-06-01
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 局在電子波束と原子価結合法による電子励起状態の記述2016

    • Author(s)
      安藤耕司
    • Organizer
      第19回理論化学討論会
    • Place of Presentation
      早稲田大学
    • Year and Date
      2016-05-23
    • Related Report
      2016 Research-status Report
  • [Presentation] Nuclear and electron wave packet modeling for condensed phase molecular dynamics2015

    • Author(s)
      Koji Ando
    • Organizer
      International CECAM-Workshop “Open Quantum Systems: Computational Methods"
    • Place of Presentation
      University of HOng Kong
    • Year and Date
      2015-12-01
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 分子間電子移動積分の高精度高効率計算:非経験的に最適化した長距離補正密度汎関数法2015

    • Author(s)
      鬼頭 ( 西岡 ) 宏任 , 安藤 耕司
    • 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] 電子と核の波束理論:ポテンシャル面信仰は超克できるか / すべきか?2015

    • Author(s)
      安藤耕司
    • Organizer
      化学反応経路探索のニューフロンティア2015
    • Place of Presentation
      大井町駅前品川区立総合区民会館
    • Year and Date
      2015-09-15
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] A Wave Packet Modeling of Chemical Bond and Dynamics2015

    • Author(s)
      Koji Ando
    • Organizer
      Non-equilibrium Phenomena, Nonadiabatic Dynamics and Spectroscopy
    • Place of Presentation
      Telluride Elementary School
    • Year and Date
      2015-07-20
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Mixed quantal-semiquantal dynamics with stochastic particles for quantum backreaction2015

    • Author(s)
      Koji Ando
    • Organizer
      第31回化学反応討論会
    • Place of Presentation
      北海道大学
    • Year and Date
      2015-06-04
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] 量子準量子混合動力学法と確率過程量子による相関効果2015

    • Author(s)
      安藤耕司
    • 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] Nuclear and electron wave packet modelling of chemical bond and dynamics2015

    • Author(s)
      Koji Ando
    • Organizer
      International workshop on theory for attosecond quantum dynamics
    • Place of Presentation
      電気通信大学
    • Year and Date
      2015-02-03
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 液体水素の準量子的核・電子波束による分子動力学シミュレーション2014

    • Author(s)
      金賢得, 安藤耕司
    • Organizer
      第37回溶液化学シンポジウム
    • Place of Presentation
      アバンセ(佐賀市)
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] Initial Value Represented Propagator for Semiquantal Squeezed-State Wave Packet,2014

    • Author(s)
      Koji Ando
    • Organizer
      11th Asian International Seminar on Atomic and Molecular Physics
    • Place of Presentation
      東北大学 片平キャンパス
    • Year and Date
      2014-10-06 – 2014-10-10
    • Related Report
      2014 Research-status Report
  • [Presentation] Two topics in condensed phase molecular dynamics modeling2014

    • Author(s)
      Koji Ando
    • Organizer
      International Workshop "Over the Barriers of Transition Paths: Dynamical Processes in Proteins and Complex Molecular Systems"
    • Place of Presentation
      東京工業大学 長津田キャンパス
    • Year and Date
      2014-06-28
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Initial value represented propagator for semiquantal squeezed state wave packet2014

    • Author(s)
      Koji Ando
    • Organizer
      第30回化学反応討論会
    • Place of Presentation
      イーグレ姫路
    • Year and Date
      2014-06-04 – 2014-06-06
    • Related Report
      2014 Research-status Report
  • [Presentation] 準量子的波束による初期値表示プロパゲータ2014

    • Author(s)
      安藤耕司
    • 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 – 2014-05-23
    • Related Report
      2014 Research-status Report
  • [Book] Chemical Science of pi-Electron Systems2016

    • Author(s)
      Hirotaka Kitoh-Nishioka and Koji Ando
    • Total Pages
      16
    • Publisher
      Springer
    • Related Report
      2014 Research-status Report

URL: 

Published: 2014-04-04   Modified: 2019-03-29  

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