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Time-dependent density functional theory of excited electron dynamics and charge transfer excited states

Research Project

Project/Area Number 25400409
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Mathematical physics/Fundamental condensed matter physics
Research InstitutionTokyo University of Science

Principal Investigator

WATANABE KAZUYUKI  東京理科大学, 理学部, 教授 (50221685)

Co-Investigator(Kenkyū-buntansha) HU CHUNPING  京都大学, 学内共同施設等, 研究員 (00512758)
SUZUKI YASUMITSU  東京理科大学, 理学部, 助教 (50756301)
Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Keywords時間依存密度汎関数法 / 電子散乱と電子放出 / レーザー刺激電界蒸発 / 励起電子状態 / 電子・原子核ダイナミクス / ナノプラズモニクス / 電荷移動励起 / 電子線回折 / イオン散乱 / プラズモニクス / 有機分子 / プラズマ振動
Outline of Final Research Achievements

We studied electron emission from carbon nanotubes (CNT), electron scattering with nanographene (NGF) and field desorption from Si cluster by time-dependent density functional theory simulations (TDDFTS), and charge transfer excited states by perturbation theory calculations. Main results are the following: Field emission microscopy of capped CNT showed five-fold and six-fold symmetries originating from six pentagons on the cap. We determined the plasma frequency of NGF by dielectric function and observed dynamic electric-field enhancement in bilayer NGF. Low-energy electron diffraction patterns and plasma oscillation of NGF have been obtained by TDDFTS of electron wave-packet scattering. Finally, we elucidated the mechanisms of laser-assisted field desorption of Si clusters and photoexfoliation of bilayer benzene molecules, which contribute to understanding elementary processes of laser-assisted atom probe tomography.

Report

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

    (47 results)

All 2016 2015 2014 2013 Other

All Journal Article (4 results) (of which Peer Reviewed: 4 results,  Acknowledgement Compliant: 3 results) Presentation (38 results) (of which Int'l Joint Research: 8 results,  Invited: 4 results) Remarks (5 results)

  • [Journal Article] Energetics and dynamics of laser-assited field evaporation: Time-dependent density functional theory simulations2015

    • Author(s)
      E. P. Silaeva, K. Uchida, Y. Suzuki, K. Watanabe
    • Journal Title

      Physical Review B

      Volume: 92 Issue: 15

    • DOI

      10.1103/physrevb.92.155401

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Nanoplasmon Dynamics and Field Enhancement of Graphene Flakes by First-principles Simulations2015

    • Author(s)
      N. Yamamoto, C. Hu, S. Hagiwara, and K. Watanabe
    • Journal Title

      Applied Physics Express

      Volume: 8 Issue: 4 Pages: 045103-045103

    • DOI

      10.7567/apex.8.045103

    • NAID

      210000137474

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Time-dependent density-functional theory simulation of electron wave-packet scattering with nanoflakes2014

    • Author(s)
      K. Tsubonoya, C. Hu, and K. Watanabe
    • Journal Title

      PHYSICAL REVIEW B

      Volume: 90 Issue: 3

    • DOI

      10.1103/physrevb.90.035416

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Patterns of Field Electron Emission from Carbon Nanotubes: Ab Initio Simulations by Time-Dependent Density Functional Theory2014

    • Author(s)
      Chunping Hu, Ryuta Mori, Kazuyuki Watanabe
    • Journal Title

      JPS Conference Proceedings

      Volume: 1

    • DOI

      10.7566/jpscp.1.012067

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] 二層ベンゼンの強電界およびレーザー照射下ダイナミクス:第一原理シミュレーション2016

    • Author(s)
      内田一樹、Elena P. Silaeva、鈴木康光、渡辺一之
    • Organizer
      日本物理学会 第71回年次大会
    • Place of Presentation
      仙台・東北学院大学泉キャンパス
    • Year and Date
      2016-03-22
    • Related Report
      2015 Annual Research Report
  • [Presentation] TDDFT法によるナノ表面からの二次電子放出2016

    • Author(s)
      上田純裕、鈴木康光、渡辺一之
    • Organizer
      日本物理学会 第71回年次大会
    • Place of Presentation
      仙台・東北学院大学泉キャンパス
    • Year and Date
      2016-03-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] シリセンナノリボンのレーザー刺激電子励起と電子放出の第一原理シミュレーション2016

    • Author(s)
      宮内翔太、鈴木康光、渡辺一之
    • Organizer
      日本物理学会 第71回年次大会
    • Place of Presentation
      仙台・東北学院大学泉キャンパス
    • Year and Date
      2016-03-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] 層状グラフェンの電子透過率に関するTDDFTシミュレーション2016

    • Author(s)
      宮内浩成、上田純裕、鈴木康光、渡辺一之
    • Organizer
      日本物理学会 第71回年次大会
    • Place of Presentation
      仙台・東北学院大学泉キャンパス
    • Year and Date
      2016-03-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] Mixed Quantum-Classical Dynamics Methods for Strong-Field Processes: Multiple-trajectory Ehrenfest dynamics + decoherence terms2016

    • Author(s)
      Y. Suzuki, K. Watanabe, A. Abedi, F. Agostini, S. K. Min, N. Maitra, E. K. U. Gross
    • Organizer
      APS March Meeting 2016
    • Place of Presentation
      Baltimore Convention Center, Maryland, USA
    • Year and Date
      2016-03-16
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] シリセンンナノリボンのレーザー刺激電子励起と電子放出機構2016

    • Author(s)
      宮内翔太、渡辺一之
    • Organizer
      合同若手研究会-表面・界面現象の新展開:吸着・物質移動・エネルギー散逸- 東京理科大学総合研究院ウオーターフロンテアサイエンス部門他共催
    • Place of Presentation
      東京理科大学森戸記念館
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
  • [Presentation] 多層グラフェンの電子透過率の第一原理シミュレーション2016

    • Author(s)
      宮内浩成、上田純裕、渡辺一之
    • Organizer
      合同若手研究会-表面・界面現象の新展開:吸着・物質移動・エネルギー散逸- 東京理科大学総合研究院ウオーターフロンテアサイエンス部門他共催
    • Place of Presentation
      東京理科大学森戸記念館
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
  • [Presentation] 強電界およびレーザー照射下における電界蒸発ダイナミクスの第一原理計算2015

    • Author(s)
      内田一樹、E. Silaeva, 鈴木康光、渡辺一之
    • Organizer
      第6回CMSI研究会 HPCI戦略プログラム 分野2「新物質・エネルギー創成」最終報告会
    • Place of Presentation
      東京大学・小柴ホール
    • Year and Date
      2015-12-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] Laser-assisted field evaporation: Time-dependent density functional theory2015

    • Author(s)
      E. P. Silaeva, K..Uchida, Y. Suzuki, K. Watanabe
    • Organizer
      Workshop MEXAT
    • Place of Presentation
      University of Rouen, Rouen, France
    • Year and Date
      2015-12-02
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] First-Principles Calculations of Field Evaporation Dynamics in High Electrostatic and Laser Fields2015

    • Author(s)
      K..Uchida, E. P. Silaeva, Y..Suzuki, K. Watanabe
    • Organizer
      The 18th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      Institute for Solid State Physics (ISSP), the University of Tokyo, Kashiwa, Japan
    • Year and Date
      2015-11-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Secondary Electron Emission and Transimittance of Multilayer Graphene upon Electron Impact with TDDFT2015

    • Author(s)
      Y. Ueda, H. Miyauchi, Y. Suzuki, K. Watanabe
    • Organizer
      The 18th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      Institute for Solid State Physics (ISSP), the University of Tokyo, Kashiwa, Japan
    • Year and Date
      2015-11-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Towards Mixed Quantum-Classical Dynamics Methods for Strong-Field Processes: The Exact Factorization Approach2015

    • Author(s)
      Y. Suzuki, K. Watanabe, A. Abedi, F. Agostini, S. K. Min, N. T. Maitra, E. K. U. Gross
    • Organizer
      The 18th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      Institute for Solid State Physics (ISSP), the University of Tokyo, Kashiwa, Japan
    • Year and Date
      2015-11-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electronic Excitation of Silicene Nanoribbons under Laser Pulse by Time-Dependent Density Functional Theory2015

    • Author(s)
      S. Miyauchi, Y. Suzuki, K. Watanabe
    • Organizer
      The 18th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      Institute for Solid State Physics (ISSP), the University of Tokyo, Kashiwa, Japan
    • Year and Date
      2015-11-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electron-ion dynamical simulation for laser-assisted atom probe tomography2015

    • Author(s)
      渡辺一之
    • Organizer
      CMSI サブ課題B 研究会
    • Place of Presentation
      神奈川県三浦市・マホロバ・マインズ三浦
    • Year and Date
      2015-10-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] 電子・核全波動関数厳密分割理論と時間依存密度汎関数理論に基づく励起状態電子・核ダイナミクス計算手法の開発2015

    • Author(s)
      鈴木康光
    • Organizer
      研究会「非断熱量子動力学とその周辺」
    • Place of Presentation
      東京大学 駒場キャンパス
    • Year and Date
      2015-09-20
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 電子・核全波動関数厳密分割理論と時間依存密度汎関数理論に基づく強レーザー場中の励起状態分子における電子・核ダイナミクスの研究2015

    • Author(s)
      鈴木康光, 渡辺一之, A. Abedi, F. Agostini, S. K. Min, N. T. Maitra, E. K. U. Gross
    • Organizer
      日本物理学会2015年秋季大会
    • Place of Presentation
      大阪府 関西大学 千里山キャンパス
    • Year and Date
      2015-09-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] TDDFTによる層状グラフェンの二次電子放出と減衰効果2015

    • Author(s)
      上田純裕, 鈴木康光, 渡辺一之
    • Organizer
      日本物理学会2015年秋季大会
    • Place of Presentation
      大阪府 関西大学 千里山キャンパス
    • Year and Date
      2015-09-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] 強電界およびレーザー照射下Sinクラスターの励起電子状態の第一原理計算2015

    • Author(s)
      内田一樹, Elena Silaeva, 鈴木康光, 渡辺一之
    • Organizer
      日本物理学会2015年秋季大会
    • Place of Presentation
      大阪府 関西大学 千里山キャンパス
    • Year and Date
      2015-09-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] Electron Scattering and Secondary Electron Emission of Multilayer Graphene by Time-Dependent Density Functional Theory Simulation2015

    • Author(s)
      K. Watanabe, Y. Ueda, Y. Suzuki
    • Organizer
      Psi-k 2015 Conference
    • Place of Presentation
      San Sebastian・Kursaal Congress Centre
    • Year and Date
      2015-09-08
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Laser-matter interaction in ultra-high DC fields: first-principles calculations2015

    • Author(s)
      E.P. Silaeva, K. Uchida, K. Watanabe, M.L. Karahka, H.J. Kreuzer, A. Vella
    • Organizer
      International Conference on Laser Ablation (COLA-2015)
    • Place of Presentation
      Cairns, Australia, Pullman Cairns International Hotel
    • Year and Date
      2015-08-31
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 層状ナノ構造の電子散乱のTDDFTシミュレーション2015

    • Author(s)
      上田純裕,胡春平,渡辺一之
    • Organizer
      日本物理学会第70回年次大会
    • Place of Presentation
      早稲田大学早稲田キャンパス(東京)
    • Year and Date
      2015-03-24
    • Related Report
      2014 Research-status Report
  • [Presentation] 強電界中ナノ構造の光吸収スペクトルの時間依存第一原理計算2015

    • Author(s)
      内田一樹,胡春平,渡辺一之
    • Organizer
      日本物理学会第70回年次大会
    • Place of Presentation
      早稲田大学早稲田キャンパス(東京)
    • Year and Date
      2015-03-21
    • Related Report
      2014 Research-status Report
  • [Presentation] グラフェンフレークプラズモンの実時間密度汎関数法シミュレーション2015

    • Author(s)
      山本紀彰,萩原聡,胡春平,渡辺一之
    • Organizer
      日本物理学会第70回年次大会
    • Place of Presentation
      早稲田大学早稲田キャンパス(東京)
    • Year and Date
      2015-03-21
    • Related Report
      2014 Research-status Report
  • [Presentation] First-principles simulation of electron emission and scattering at the nanoscale2014

    • Author(s)
      C.Hu, T. Higuchi, Y. Ueda, K. Tsubonoya, and K. Watanabe
    • Organizer
      Materials Science Forum
    • Place of Presentation
      School of Materials Science and Engineering, Tsinghua University (Beijing), China
    • Year and Date
      2014-12-29
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Application of time-dependent density functional theory to electron emission and scattering at nano scale2014

    • Author(s)
      K. Watanabe, T. Higuchi, Y. Ueda, K. Tsubonoya, C. Hu
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design ISC-QSD2014
    • Place of Presentation
      Tokyo, The University of Tokyo, Koshiba Hall
    • Year and Date
      2014-12-01
    • Related Report
      2014 Research-status Report
  • [Presentation] ナノグラフェンの電子散乱と電子励起2014

    • Author(s)
      渡辺一之
    • Organizer
      東京理科大学総合研究機構ナノカーボン研究部門ワークショップ
    • Place of Presentation
      東京理科大学神楽坂キャンパス
    • Year and Date
      2014-11-25
    • Related Report
      2014 Research-status Report
  • [Presentation] 時間依存密度汎関数法のナノスケール電子放射と電子回折への応用2014

    • Author(s)
      樋口大志、打木大介、上田純裕、坪野谷啓介、胡春平、渡辺一之
    • Organizer
      物性研究所計算物質科学研究センター第4回シンポジュウム&物性研究所スーパーコンピュータ共同利用報告会
    • Place of Presentation
      東京大学柏キャンパス 物性研究所
    • Year and Date
      2014-11-13
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Ab Initio Dynamics of Electron Wave-Packet Scattering with Nanostructures2014

    • Author(s)
      Y. Ueda, K. Tsubonoya, C. Hu, and K. Watanabe
    • Organizer
      The 7th International Symposium on Surface Science (ISSS-7)
    • Place of Presentation
      Shimane Prefectural Convention Center (Matsue), Shimane, Japan
    • Year and Date
      2014-11-04
    • Related Report
      2014 Research-status Report
  • [Presentation] Nanoplasmon Dynamics and Field Enhancement of Graphene Flakes by First-Principles Simulations2014

    • Author(s)
      N. Yamamoto, S. Hagiwara, C. Hu and K. Watanabe
    • Organizer
      The 7th International Symposium on Surface Science (ISSS-7)
    • Place of Presentation
      Shimane Prefectural Convention Center (Matsue), Shimane, Japan
    • Year and Date
      2014-11-04
    • Related Report
      2014 Research-status Report
  • [Presentation] DFT study on charge-transfer excited states by a perturbative approach: A planewave pseudopotential implementat2014

    • Author(s)
      M. Shimada, C. Hu, and K. Watanabe
    • Organizer
      The 17th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      Yonsei University, Seoul, Korea
    • Year and Date
      2014-11-04
    • Related Report
      2014 Research-status Report
  • [Presentation] Time-dependent density functional theory simulation of electron scattering with nanostructures2014

    • Author(s)
      Y. Ueda, K. Tsubonoya, C. Hu, and K. Watanabe
    • Organizer
      The 17th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      Yonsei University, Seoul, Korea
    • Year and Date
      2014-11-03
    • Related Report
      2014 Research-status Report
  • [Presentation] ナノグラフェンのプラズモンと電場増強に関するTDDFTシミュレーション2014

    • Author(s)
      山本紀彰,萩原聡,胡春平,渡辺一之
    • Organizer
      日本物理学会2014年秋季大会
    • Place of Presentation
      中部大学 春日井キャンパス(愛知県春日井市)
    • Year and Date
      2014-09-10
    • Related Report
      2014 Research-status Report
  • [Presentation] 二次電子放出のTDDFTシミュレーション2014

    • Author(s)
      上田純裕,胡春平,渡辺一之
    • Organizer
      日本物理学会2014年秋季大会
    • Place of Presentation
      中部大学 春日井キャンパス(愛知県春日井市)
    • Year and Date
      2014-09-09
    • Related Report
      2014 Research-status Report
  • [Presentation] 摂動法による中間励起状態の構築とその応用2014

    • Author(s)
      嶋田恵、胡春平、渡辺一之
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学 湘南キャンパス
    • Related Report
      2013 Research-status Report
  • [Presentation] First-Principles Simulation of Low-Energy Electron Diffraction at Nano Scale2013

    • Author(s)
      T. Tsubonoya, C. Hu, K. Watanabe
    • Organizer
      12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures in conjunction with 21st International Colloquium on Scanning Probe Microscopy (ACSIN-12 & ICSPM2112)
    • Place of Presentation
      Tsukuba International Congress Center, Tsukuba
    • Related Report
      2013 Research-status Report
  • [Presentation] TDDFT法によるNANOLEEDのシミュレーション2013

    • Author(s)
      坪野谷啓介、胡春平、渡辺一之
    • Organizer
      日本物理学会2013年秋季大会
    • Place of Presentation
      徳島大学常三島キャンパス(徳島市)
    • Related Report
      2013 Research-status Report
  • [Presentation] Patterns of field electron emission from carbon nanotubes: Ab initio simulations by time-dependent density functional theory2013

    • Author(s)
      Chunping Hu, Ryuta Mori, Kazuyuki Watanabe
    • Organizer
      The 12th Asia Pacific Physics Conference (APPC12)
    • Place of Presentation
      International Conference Halls, Makuhari Messe (Chiba, Japan)
    • Related Report
      2013 Research-status Report
  • [Presentation] CNTの電界電子放射顕微鏡像の第一原理シミュレーション2013

    • Author(s)
      胡春平、森竜太、渡辺一之
    • Organizer
      ワークショップ「機能性ナノ材料開発に役立つ先端シミュレーション」
    • Place of Presentation
      東京理科大学森戸記念会館、東京
    • Related Report
      2013 Research-status Report
  • [Remarks] 東京理科大学 渡辺一之 論文・著書・学会発表

    • URL

      http://www.tus.ac.jp/fac_grad/p/achievement.php?c5e

    • Related Report
      2015 Annual Research Report 2014 Research-status Report
  • [Remarks] 東京理科大学 渡辺研究室 最近の論文

    • URL

      http://www.rs.kagu.tus.ac.jp/~watlab/

    • Related Report
      2015 Annual Research Report
  • [Remarks] 東京理科大学 渡辺研究室 最近の論文

    • URL

      http://rs.kagu.tus.ac.jp/~watlab/

    • Related Report
      2014 Research-status Report
  • [Remarks] 東京理科大学 渡辺一之 論文・著書・学会発表

    • URL

      http://www.tus.ac.jp/fac_grad/p/achievement.php?c5e

    • Related Report
      2013 Research-status Report
  • [Remarks] 東京理科大学 渡辺研究室 最近の論文

    • URL

      http://www.rs.kagu.tus.ac.jp/~watlab/

    • Related Report
      2013 Research-status Report

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

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