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Development of theory and its code for core exciataion spectroscopies with synchrotron radiation light

Research Project

Project/Area Number 18K05027
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionUniversity of Toyama

Principal Investigator

Hatada Keisuke  富山大学, 学術研究部理学系, 准教授 (00813700)

Project Period (FY) 2018-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2020: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords多重散乱理論 / XANES / EXAFS / MFPADs / 光電子角度分光 / X線角度分解光電子分光 / X線自由電子レーザー
Outline of Final Research Achievements

At synchrotron radiation facilities, where electrons are accelerated, highly brilliant X-rays can be obtained in a wide energy range by changing the direction of the electrons accelerated at high speed. By irradiating materials with such X-rays, it is possible to elucidate the structure at the atomic and molecular levels. In this study, we have developed a theory and a theoretical program for theoretical analysis. In this study, we developed a theory and a theoretical program for theoretical analysis. This research was conducted under an international collaboration with five countries: Italy, France, the United States, Spain, and India. The results of the research were reported in international refereed papers and presented at conferences.

Academic Significance and Societal Importance of the Research Achievements

シンクロトロンを利用して行われる、物質に対してのX線分光理論を発展させることは、物質への理解を助けるという意味で学術的意義がある。それだけではなく、産業への応用に対しても大きな意味を持っており、国内産業の世界的な競争力向上という意味でも社会的意義がある。
本研究は国内外の研究者と共同研究を行った国際的な研究である。本研究計画の成果は、査読付き論文10報、国内学会13件で報告された。

Report

(4 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • 2018 Research-status Report
  • Research Products

    (34 results)

All 2021 2020 2019 2018 Other

All Int'l Joint Research (10 results) Journal Article (10 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 10 results) Presentation (13 results) (of which Int'l Joint Research: 3 results,  Invited: 1 results) Book (1 results)

  • [Int'l Joint Research] LNF-INFN/University of Camerino(イタリア)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] CNRS-University of Rennes(フランス)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Autonomous University of Madrid(スペイン)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] SLAC(米国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Institute for Plasma Research(インド)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] CNRS-Univ. Rennes 1(フランス)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] LNF-INFN/Univ. Camerino(イタリア)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] Univ. Madrid(スペイン)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] IPR, CNRS-Univ. Rennes 1(フランス)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] IMDEA Nanoscience Institute(スペイン)

    • Related Report
      2018 Research-status Report
  • [Journal Article] Theory of polarization-averaged core-level molecular-frame photoelectron angular distributions: I. A full-potential method and its application to dissociating carbon monoxide dication2021

    • Author(s)
      Ota F、Yamazaki K、S?billeau D、Ueda K、Hatada K
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 54 Issue: 2 Pages: 024003-024003

    • DOI

      10.1088/1361-6455/abd06d

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Characterization of Te nanoparticles synthesized by plasma processing2020

    • Author(s)
      Iesari Fabio、Hatada Keisuke、Patel Jigar、Balasubramanian Chidambara、Miyanaga Takafumi、Ikemoto Hiroyuki
    • Journal Title

      Radiation Physics and Chemistry

      Volume: 175 Pages: 108334-108334

    • DOI

      10.1016/j.radphyschem.2019.05.024

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theory of polarization-averaged core-level molecular-frame photoelectron angular distributions: II. Extracting the x-ray-induced fragmentation dynamics of carbon monoxide dication from forward and backward intensities2020

    • Author(s)
      Ota Fukiko、Hatada Keisuke、Sebilleau Didier、Ueda Kiyoshi、Yamazaki Kaoru
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 54 Issue: 8 Pages: 084001-084001

    • DOI

      10.1088/1361-6455/abcfd8

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Many-body and anisotropy effects in x-ray absorption spectra of pristine and defective vanadium pentoxide2020

    • Author(s)
      Fujikata Yu、Ota Fukiko、Hatada Keisuke、Kruger Peter
    • Journal Title

      Physical Review B

      Volume: 101 Issue: 12 Pages: 125124-125124

    • DOI

      10.1103/physrevb.101.125124

    • Related Report
      2020 Annual Research Report 2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Photoinduced anisotropic distortion as the electron trapping site of tungsten trioxide by ultrafast W L1-edge X-ray absorption spectroscopy with full potential multiple scattering calculations2019

    • Author(s)
      Koide Akihiro, Hatada Keisuke et al.
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 19 Issue: 5 Pages: 1-7

    • DOI

      10.1039/c9cp01332f

    • NAID

      120006957263

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Stretched exponential relaxation process of onion structures under various oscillatory shears with analysis using Shannon entropy2018

    • Author(s)
      Maruoka Hirokazu、Nishimura Akio、Ushiki Hideharu、Hatada Keisuke
    • Journal Title

      Chemical Physics

      Volume: 513 Pages: 280-286

    • DOI

      10.1016/j.chemphys.2018.08.020

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] es2ms: Interface from Electronic Structure Codes to Multiple Scattering Codes2018

    • Author(s)
      Komiya Naoki、Ota Fukiko、Xu Junqing、Hatada Keisuke
    • Journal Title

      Springer Proceedings in Physics

      Volume: 204 Pages: 275-282

    • DOI

      10.1007/978-3-319-73811-6_11

    • ISBN
      9783319738109, 9783319738116
    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Real Space Full Potential Multiple Scattering Theory2018

    • Author(s)
      Hatada Keisuke、Natoli Calogero R.
    • Journal Title

      Springer Proceedings in Physics

      Volume: 204 Pages: 67-91

    • DOI

      10.1007/978-3-319-73811-6_3

    • ISBN
      9783319738109, 9783319738116
    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] gnxas: Advances in the Suite of Programs for Multiple-Scattering Analysis of X-ray Absorption Data2018

    • Author(s)
      Iesari Fabio、Hatada Keisuke、Trapananti Angela、Minicucci Marco、Di Cicco Andrea
    • Journal Title

      Springer Proceedings in Physics

      Volume: 204 Pages: 221-256

    • DOI

      10.1007/978-3-319-73811-6_8

    • ISBN
      9783319738109, 9783319738116
    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Ballistic Electron Emission Microscope by Real Space Multiple Scattering Theory2018

    • Author(s)
      Hatada Keisuke、Sebilleau Didier
    • Journal Title

      Springer Proceedings in Physics

      Volume: 204 Pages: 295-300

    • DOI

      10.1007/978-3-319-73811-6_14

    • ISBN
      9783319738109, 9783319738116
    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] 多重散乱理論で用いるEmptyCellのモンテカルロ法による自動配置2021

    • Author(s)
      伊藤真弥、谷井祥剛、畑田圭介
    • Organizer
      第34回日本放射光学会年会・放射光科学合同シンポジウム
    • Related Report
      2020 Annual Research Report
  • [Presentation] 電気四重極子遷移を考慮したフルポテンシャル多重散乱理論によるXANES 計算2020

    • Author(s)
      原和花、 畑田圭介
    • Organizer
      第23回XAFS討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] EXAFS 領域における Full-potential 多重散乱計算2020

    • Author(s)
      田村嘉章,岡島敏浩,畑田圭介
    • Organizer
      第23回XAFS討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 多重散乱理論を用いた分子座標系光電子角度分布計算によるエタノール分子ヂカチオンの異性化過程の追跡2020

    • Author(s)
      太田蕗子、畑田圭介、Sergio Diaz-Tendero、Fernando Martin、上田潔
    • Organizer
      分子科学討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 分子構造変化の高時間分解追跡に向けた偏光方向平均分子座標系光電子角度分布のFull-potential多重散乱理論による研究2020

    • Author(s)
      太田蕗子、Didier Sebilleau、山崎馨、上田潔、畑田圭介
    • Organizer
      第23回XAFS討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Photoelectron Angular Distributions of gas phase molecule in terms of Multiple-Scattering theory2019

    • Author(s)
      Fukiko Ota, Didier Sebilleau, Naoki Nakatani, Kaoru Yamazaki, Kiyoshi Ueda, Keisuke Hatada
    • Organizer
      第35回化学反応討論会
    • Related Report
      2019 Research-status Report
  • [Presentation] Full-potential多重散乱理論による偏光方向平均された分子座標系光電子角度分布の理論研究2019

    • Author(s)
      太田蕗子,Didier Sebilleau , 中谷直輝, 山崎馨, 上田潔, 畑田圭介
    • Organizer
      第22回XAFS討論会
    • Related Report
      2019 Research-status Report
  • [Presentation] 理論計算によるXANESシミュレーションの基礎と応用2019

    • Author(s)
      畑田圭介
    • Organizer
      日本化学会第99春季年会
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] FPMSプログラムの近年の発展2018

    • Author(s)
      畑田圭介
    • Organizer
      第21回XAFS討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] Recent developments on ES2MS package2018

    • Author(s)
      Keisuke Hatada, Fukiko Ota, Naoki Komiya, Kaori Niki, Naoki Nakatani, Alberto Marmodolo, Jan Minar, Hubert Ebert, Calogero R. Natoli, and Didier Sebilleau
    • Organizer
      17th International Conference on X-ray Absorption Fine Structure
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Characterization of Te nanoparticles synthesized by plasma processing2018

    • Author(s)
      F. Iesaria, K. Hatadaa, J. Patelb, C. Balasubramaniamb, T. Miyanagac, H. Ikemotoa
    • Organizer
      17th International Conference on X-ray Absorption Fine Structure
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Theoretical calculation of X-ray absorption near edge structure and Theoretical calculation of X-ray absorption near edge structure and photoelectron angular distribution for gas-phase molecule2018

    • Author(s)
      Fukiko Ota, Naoki Komiya, Kaori Niki, Didier Sebilleau, Keisuke Hatada
    • Organizer
      17th International Conference on X-ray Absorption Fine Structure
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] SCFポテンシャルを用いたFull-potential多重散乱法による XAS及びXPD計算プログラムの開発とスペクトル解析2018

    • Author(s)
      太田 蕗子, 中谷 直輝, 畑田 圭介
    • Organizer
      第21回XAFS討論会
    • Related Report
      2018 Research-status Report
  • [Book] Multiple Scattering Theory for Spectroscopies2018

    • Author(s)
      Sebilleau Didier, Hatada Keisuke, Ebert Hubert
    • Total Pages
      401
    • Publisher
      Springer International Publishing
    • ISBN
      9783319738109
    • Related Report
      2018 Research-status Report

URL: 

Published: 2018-04-23   Modified: 2022-01-27  

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