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First-principles description of short- and long-range correlation effects in strongly correlated systems based on the wave function theory

Research Project

Project/Area Number 15K17724
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Mathematical physics/Fundamental condensed matter physics
Research InstitutionOsaka University

Principal Investigator

Ochi Masayuki  大阪大学, 理学研究科, 助教 (10734353)

Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Keywords第一原理計算 / 波動関数理論 / 強相関電子系 / 理論手法開発 / 遷移金属酸化物 / 計算手法開発
Outline of Final Research Achievements

This project aimed to develop a new theoretical method for describing the electronic structure in solids with high accuracy. We used the wave function theory to enable the description of the complex electronic correlation effects, which are defined as the effects beyond the mean-field-like treatment of the electron-electron interaction. We found that our theoretical method well reproduces the electronic structure of transition metal oxides, which are difficult to deal with by conventional methods. In addition, we clarified the future tasks for applying our method to a wide range of materials.

Report

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

    (24 results)

All 2018 2017 2016 2015 Other

All Int'l Joint Research (1 results) Journal Article (7 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 7 results,  Open Access: 3 results,  Acknowledgement Compliant: 4 results) Presentation (16 results) (of which Int'l Joint Research: 9 results,  Invited: 6 results)

  • [Int'l Joint Research] Oak Ridge National Laboratory/The Ohio State University(米国)

    • Related Report
      2017 Annual Research Report
  • [Journal Article] DMFT Study on the Electron-hole Asymmetry of the Electron Correlation Strength in the High Tc Cuprates2017

    • Author(s)
      Ryota Mizuno, Masayuki Ochi, and Kazuhiko Kuroki
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 86 Issue: 11 Pages: 114706-114706

    • DOI

      10.7566/jpsj.86.114706

    • NAID

      40021377017

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Localized-itinerant dichotomy and unconventional magnetism in SrRu2O62017

    • Author(s)
      Satoshi Okamoto, Masayuki Ochi, Ryotaro Arita, Jiaqiang Yan, and Nandini Trivedi
    • Journal Title

      Scientific Reports

      Volume: 7 Issue: 1

    • DOI

      10.1038/s41598-017-08503-y

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory2017

    • Author(s)
      Masayuki Ochi, Ryotaro Arita, and Shinji Tsuneyuki
    • Journal Title

      Physical Review Letters

      Volume: 118 Issue: 2

    • DOI

      10.1103/physrevlett.118.026402

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Strain-induced topological transition in SrRu2O6 and CaOs2O62016

    • Author(s)
      Masayuki Ochi, Ryotaro Arita, Nandini Trivedi, and Satoshi Okamoto
    • Journal Title

      Physical Review B

      Volume: 93 Issue: 19

    • DOI

      10.1103/physrevb.93.195149

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Strong Bilayer Coupling Induced by the Symmetry Breaking in the Monoclinic Phase of BiS2-Based Superconductors2016

    • Author(s)
      M. Ochi, R. Akashi, and K. Kuroki
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 85 Issue: 9 Pages: 094705-094705

    • DOI

      10.7566/jpsj.85.094705

    • NAID

      210000134088

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Orbital-Dependent Band Narrowing Revealed in an Extremely Correlated Hund’s Metal Emerging on the Topmost Layer of Sr2RuO42016

    • Author(s)
      Takeshi Kondo, M. Ochi, M. Nakayama, H. Taniguchi, S. Akebi, K. Kuroda, M. Arita, S. Sakai, H. Namatame, M. Taniguchi, Y. Maeno, R. Arita, S. Shin
    • Journal Title

      Physical Review Letters

      Volume: 117 Issue: 24 Pages: 1-5

    • DOI

      10.1103/physrevlett.117.247001

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states2016

    • Author(s)
      Masayuki Ochi, Yoshiyuki Yamamoto, Ryotaro Arita, and Shinji Tsuneyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 144 Issue: 10

    • DOI

      10.1063/1.4943117

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Transcorrelated method applied to solid-state calculations2018

    • Author(s)
      Masayuki Ochi
    • Organizer
      International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics 2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理波動関数理論の固体電子状態計算への展開2018

    • Author(s)
      越智正之
    • Organizer
      日本物理学会(第73回年次大会)
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 第一原理波動関数理論の固体への展開:量子化学と固体電子論の融合2018

    • Author(s)
      越智正之
    • Organizer
      第15回京都大学福井謙一記念研究センターシンポジウム
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Sr2RuO4表面においてRuO6八面体の回転が引き起こす強相関効果:LDA+DMFTによる解析2017

    • Author(s)
      越智正之、酒井志朗、近藤猛、有田亮太郎
    • Organizer
      日本物理学会 第72回年次大会(2017年)
    • Place of Presentation
      大阪大学豊中キャンパス(大阪府豊中市)
    • Year and Date
      2017-03-17
    • Related Report
      2016 Research-status Report
  • [Presentation] Theoretical study of SrRu2O6 and related compounds2017

    • Author(s)
      Satoshi Okamoto, Masayuki Ochi, Ryotaro Arita, Jiaqiang Yan, and Nandini Trivedi
    • Organizer
      APS March Meeting 2017
    • Place of Presentation
      New Orleans, Louisiana, USA
    • Year and Date
      2017-03-13
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-principles band structure of correlated material obtained with a many-body wave function theory2017

    • Author(s)
      Masayuki Ochi, Ryotaro Arita, and Shinji Tsuneyuki
    • Organizer
      CEMS-QPEC Symposium on Emergent Quantum Materials
    • Place of Presentation
      東京大学本郷キャンパス(東京都文京区)
    • Year and Date
      2017-01-18
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Strong correlation effects on the Sr2RuO4 surface: an LDA + DMFT analysis2017

    • Author(s)
      Masayuki Ochi, Shiro Sakai, Takeshi Kondo, and Ryotaro Arita
    • Organizer
      CEMS-QPEC Symposium on Emergent Quantum Materials
    • Place of Presentation
      東京大学本郷キャンパス(東京都文京区)
    • Year and Date
      2017-01-18
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Transcorrelated method applied to solid-state calculations2017

    • Author(s)
      Masayuki Ochi
    • Organizer
      Computational Approach to Strongly Correlated Electron Systems
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Toward accurate first-principles calculation using the wave function theory2017

    • Author(s)
      Masayuki Ochi
    • Organizer
      CPMD2017 Workshop
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 波動関数理論による電子相関効果の第一原理的記述2017

    • Author(s)
      越智正之
    • Organizer
      第七回「強相関電子系理論の最前線」
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] DMFT study on the electron-hole asymmetry of the electron correlation strength in the high Tc cuprates2017

    • Author(s)
      Ryota Mizuno, Masayuki Ochi, and Kazuhiko Kuroki
    • Organizer
      28th International Conference on Low Temperature Physics
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 平面波基底トランスコリレイティッド法の固体ZnOへの適用2016

    • Author(s)
      越智正之、有田亮太郎、常行真司
    • Organizer
      日本物理学会 2016年秋季大会
    • Place of Presentation
      金沢大学角間キャンパス(石川県金沢市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] Accurate band structure of wurtzite ZnO calculated with the bi-orthogonal transcorrelated method2016

    • Author(s)
      Masayuki Ochi, Ryotaro Arita, and Shinji Tsuneyuki
    • Organizer
      International Symposium on New Horizons in Condensed Matter Physics
    • Place of Presentation
      東京大学本郷キャンパス(東京都文京区)
    • Year and Date
      2016-06-18
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] LaO0.5F0.5BiS2超伝導体高圧相における電子状態の第一原理的解析2016

    • Author(s)
      越智正之、明石遼介、黒木和彦
    • Organizer
      日本物理学会第71回年次大会
    • Place of Presentation
      東北学院大学泉キャンパス(宮城県仙台市)
    • Year and Date
      2016-03-19
    • Related Report
      2015 Research-status Report
  • [Presentation] Block Davidson法を用いた平面波基底Transcorrelated法の固体への適用2015

    • Author(s)
      越智正之、山本良幸、有田亮太郎、常行真司
    • Organizer
      第6回CMSI研究会(HPCI戦略プログラム分野2最終報告会)
    • Place of Presentation
      東京大学本郷キャンパス(東京都文京区)
    • Year and Date
      2015-12-07
    • Related Report
      2015 Research-status Report
  • [Presentation] Impact of core electrons on the band structures calculated with the transcorrelated method2015

    • Author(s)
      Masayuki Ochi, Yoshiyuki Yamamoto, Ryotaro Arita, and Shinji Tsuneyuki
    • Organizer
      Psi_k Conference 2015
    • Place of Presentation
      San Sebastian (Spain)
    • Year and Date
      2015-09-06
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research

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Published: 2015-04-16   Modified: 2022-06-07  

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