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Theory of complex molecular systems: effective model and quantum dynamics

Research Project

Project/Area Number 19K21860
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Review Section Medium-sized Section 13:Condensed matter physics and related fields
Research InstitutionInstitute of Physical and Chemical Research

Principal Investigator

Seo Hitoshi  国立研究開発法人理化学研究所, 開拓研究本部, 専任研究員 (30415054)

Co-Investigator(Kenkyū-buntansha) 圓谷 貴夫  熊本大学, 大学院先導機構, 助教 (00619869)
Project Period (FY) 2019-06-28 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥6,500,000 (Direct Cost: ¥5,000,000、Indirect Cost: ¥1,500,000)
Fiscal Year 2021: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2020: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2019: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Keywords分子性結晶 / 第一原理計算 / 光誘起相転移 / 強相関電子系 / 量子ダイナミクス / 有機導体 / 分子性導体 / スピン転移 / 有効モデル化 / 光誘起応答
Outline of Research at the Start

本研究では,分子が構成要素となる結晶における動的現象をターゲットとして,第一原理計算によるミクロなモデル構築と,その実時間シミュレーションを行い,複雑な分子系の量子ダイナミクスの理解を目指す.近年活発に物性研究が進められている分子性導体における代表者(妹尾,主に有効モデル計算)・分担者(圓谷,主に第一原理計算)の豊富な経験を元に,①複数の相互作用が複雑に絡み合う光誘起応答を見せる分子性結晶,②電子物性研究の対象となりにくかった複雑な分子からなる結晶,を対象にする.

Outline of Final Research Achievements

Targeting dynamics phenomena in molecular crystals, which are crystals composed of molecules, we have sought to understand the quantum dynamics of complex molecular systems by performing complementary first-principles calculations to construct microscopic effective models and real-time simulations for the effective models. Using novel first-principles methods for describing the electronic states of molecular crystals, we have succeeded in analyzing charge-ordered states, in which molecules with rich and poor charge densities spontaneously appear and align, and antiferromagnetic states, in which the spin magnetic moments appear periodically. In addition, to understand the phenomenon of charge ordering melting by irradiation of optical laser pulses, we simulated the time evolution of inhomogeneity using a quantum model and clarified the role of inhomogeneity for the first time.

Academic Significance and Societal Importance of the Research Achievements

電子物性研究の対象となりにくかった複雑な分子からなる結晶の電子状態の解析や、複数の相互作用が複雑に絡み合う光誘起応答を見せる分子性結晶の実時間シミュレーションを行うことにより、分子性結晶分野の新たな発展を促すことができた。近年発展してきた第一原理計算による定量的な有効モデル化の手法と、これに対する光応答実時間シミュレーションを組み合わせることにより、実験との比較まで到達し物質設計や機能創生にフィードバックを与えることができた。従来個々の問題として捉えられてきた課題に対して、固体物理、光物性物理、計算物理にまたがる異分野融合として位置付けられる。

Report

(5 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • 2020 Research-status Report
  • 2019 Research-status Report
  • Research Products

    (40 results)

All 2023 2022 2021 2020 2019 Other

All Journal Article (22 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 22 results,  Open Access: 8 results) Presentation (17 results) (of which Int'l Joint Research: 3 results,  Invited: 5 results) Remarks (1 results)

  • [Journal Article] Monomer Mott Insulator (BEDT-TTF)Cu[N(CN)<sub>2</sub>]<sub>2</sub> as a Potential Nodal Line System2022

    • Author(s)
      Yoneyama Naoki、Nuryadin Muhammad Khalish、Tsumuraya Takao、Iguchi Satoshi、Takei Takahiro、Kumada Nobuhiro、Nagao Masanori、Tanaka Isao、Sasaki Takahiko
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 91 Issue: 11 Pages: 113704-113704

    • DOI

      10.7566/jpsj.91.113704

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electronic origin of phase stability in Mg-Zn-Y alloys with a long-period stacking order2022

    • Author(s)
      Tsumuraya Takao、Momida Hiroyoshi、Oguchi Tamio
    • Journal Title

      Applied Physics Express

      Volume: 15 Issue: 7 Pages: 075506-075506

    • DOI

      10.35848/1882-0786/ac7b68

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Anomalous Hall effect in antiferromagnetic perovskites2022

    • Author(s)
      Naka Makoto、Motome Yukitoshi、Seo Hitoshi
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 19 Pages: 195149-195149

    • DOI

      10.1103/physrevb.106.195149

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Heterospin frustration in a metal-fullerene-bonded semiconductive antiferromagnet2022

    • Author(s)
      Shen Yongbing、Cui Mengxing、Takaishi Shinya、Kawasoko Hideyuki、Sugimoto Kunihisa、Tsumuraya Takao、Otsuka Akihiro、Kwon Eunsang、Yoshida Takefumi、Hoshino Norihisa、Kawachi Kazuhiko、Kasama Yasuhiko、Akutagawa Tomoyuki、Fukumura Tomoteru、Yamashita Masahiro
    • Journal Title

      Nature Communications

      Volume: 13 Issue: 1 Pages: 495-495

    • DOI

      10.1038/s41467-022-28134-w

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Large Diamagnetism and Electromagnetic Duality in Two-Dimensional Dirac Electron System2022

    • Author(s)
      Fujiyama S.、Maebashi H.、Tajima N.、Tsumuraya T.、Cui H-B.、Ogata M.、Kato R.
    • Journal Title

      Physical Review Letters

      Volume: 128 Issue: 2 Pages: 1-6

    • DOI

      10.1103/physrevlett.128.027201

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ab initio derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for β′-X[Pd(dmit)2]2021

    • Author(s)
      Kazuyoshi Yoshimi, Takao Tsumuraya, and Takahiro Misawa
    • Journal Title

      Phys. Rev. Res.

      Volume: 3 Issue: 4 Pages: 43224-43224

    • DOI

      10.1103/physrevresearch.3.043224

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Electric and Magnetic Responses of Two-Dimensional Dirac Electrons in Organic Conductor α-(BETS)2I32021

    • Author(s)
      Suzumura Yoshikazu、Tsumuraya Takao
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 90 Issue: 12

    • DOI

      10.7566/jpsj.90.124707

    • NAID

      210000159474

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-Principles Study on the Stability and Electronic Structure of the Charge-Ordered Phase in α-(BEDT-TTF)2I32021

    • Author(s)
      Tsumuraya Takao、Seo Hitoshi、Miyazaki Tsuyoshi
    • Journal Title

      Crystals

      Volume: 11 Issue: 9 Pages: 1109-1109

    • DOI

      10.3390/cryst11091109

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Origin of phase stability in Fe with long-period stacking order as an intermediate phase in cyclic \gamma - \epsilon martensitic transformation2021

    • Author(s)
      Takao Tsumuraya, Ikumu Watanabe, Takahiro Sawaguchi
    • Journal Title

      Physical Review Research

      Volume: 3 Issue: 3 Pages: 033215-033215

    • DOI

      10.1103/physrevresearch.3.033215

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Antiferromagnetic State in <i>κ</i>-type Molecular Conductors: Spin Splitting and Mott Gap2021

    • Author(s)
      Seo Hitoshi、Naka Makoto
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 90 Issue: 6 Pages: 064713-064713

    • DOI

      10.7566/jpsj.90.064713

    • NAID

      40022591381

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ambient-pressure Dirac electron system in the quasi-two-dimensional molecular conductor α-(BETS)2I32021

    • Author(s)
      Kitou Shunsuke、Tsumuraya Takao、Sawahata Hikaru、Ishii Fumiyuki、Hiraki Ko-ichi、Nakamura Toshikazu、Katayama Naoyuki、Sawa Hiroshi
    • Journal Title

      Physical Review B

      Volume: 103 Issue: 3 Pages: 035135-035135

    • DOI

      10.1103/physrevb.103.035135

    • NAID

      120007163652

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor α-(BETS)2I32021

    • Author(s)
      Tsumuraya Takao、Suzumura Yoshikazu
    • Journal Title

      The European Physical Journal B

      Volume: 94 Issue: 1

    • DOI

      10.1140/epjb/s10051-020-00038-y

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] Perovskite as a spin current generator2021

    • Author(s)
      Naka Makoto、Motome Yukitoshi、Seo Hitoshi
    • Journal Title

      Physical Review B

      Volume: 103 Issue: 12 Pages: 125114-125114

    • DOI

      10.1103/physrevb.103.125114

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] Electronic correlation and geometrical frustration in molecular solids: A systematic ab initio study of β′-X[Pd(dmit)2]22020

    • Author(s)
      Misawa Takahiro、Yoshimi Kazuyoshi、Tsumuraya Takao
    • Journal Title

      Physical Review Research

      Volume: 2 Issue: 3 Pages: 32072-32072

    • DOI

      10.1103/physrevresearch.2.032072

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Single-component conductors based on closed-shell Ni and Pt bis(dithiolene) complexes: metallization under high pressure2020

    • Author(s)
      Hachem Hadi、Cui HengBo、Tsumuraya Takao、Kato Reizo、Jeannin Olivier、Fourmigue Marc、Lorcy Dominique
    • Journal Title

      Journal of Materials Chemistry C

      Volume: 8 Issue: 33 Pages: 11581-11592

    • DOI

      10.1039/d0tc02868a

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Multiorbital antiferromagnetic metal induced by intramolecular self-doping2020

    • Author(s)
      Takagi Rina、Gangi Hiro、Miyagawa Kazuya、Nishibori Eiji、Kasai Hidetaka、Seo Hitoshi、Zhou Biao、Kobayashi Akiko、Kanoda Kazushi
    • Journal Title

      Physical Review Research

      Volume: 2 Issue: 3 Pages: 033321-033321

    • DOI

      10.1103/physrevresearch.2.033321

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Anomalous Hall effect in κ-type organic antiferromagnets2020

    • Author(s)
      Naka Makoto、Hayami Satoru、Kusunose Hiroaki、Yanagi Yuki、Motome Yukitoshi、Seo Hitoshi
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 7 Pages: 075112-075112

    • DOI

      10.1103/physrevb.102.075112

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-principles study of the charge ordered phase in κ-D3(Cat-EDT-TTF/ST)2: Stability of π-electron deuterium coupled ordering in hydrogen-bonded molecular conductors2020

    • Author(s)
      Tsumuraya Takao、Seo Hitoshi、Miyazaki Tsuyoshi
    • Journal Title

      Physical Review B

      Volume: 101 Issue: 4

    • DOI

      10.1103/physrevb.101.045114

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Finite Temperature Properties of Geometrically Charge Frustrated Systems2020

    • Author(s)
      Yoshimi Kazuyoshi、Naka Makoto、Seo Hitoshi
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 89 Issue: 3 Pages: 034003-034003

    • DOI

      10.7566/jpsj.89.034003

    • NAID

      210000158042

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Spin current generation in organic antiferromagnets2019

    • Author(s)
      Naka Makoto、Hayami Satoru、Kusunose Hiroaki、Yanagi Yuki、Motome Yukitoshi、Seo Hitoshi
    • Journal Title

      Nature Communications

      Volume: 10 Issue: 1 Pages: 4305-4305

    • DOI

      10.1038/s41467-019-12229-y

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Mechanism of superconductivity and electron-hole doping asymmetry in κ-type molecular conductors2019

    • Author(s)
      Watanabe Hiroshi、Seo Hitoshi、Yunoki Seiji
    • Journal Title

      Nature Communications

      Volume: 10 Issue: 1 Pages: 3176-3176

    • DOI

      10.1038/s41467-019-11022-1

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Role of Velocity Field and Principal Axis of Tilted Dirac Cones in Effective Hamiltonian of Non-Coplanar Nodal Loop2019

    • Author(s)
      Yoshikazu Suzumura, Takao Tsumuraya, Reizo Kato, Hiroyasu Matsuura, and Masao Ogata
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 88 Issue: 12 Pages: 124704-124704

    • DOI

      10.7566/jpsj.88.124704

    • NAID

      40022096586

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Presentation] 分子性導体の有効モデル構築と電子状態解析2023

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会 2023年春季大会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Anomalous Hall effect in collinear antiferromagnets2022

    • Author(s)
      妹尾仁嗣
    • Organizer
      International Symposium on Crystalline Organic Metals, Superconductors and Magnets (ISCOM2022)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 電荷秩序系の光誘起非一様融解における励起光短パルス化の役割2022

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会 2022年秋季大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 3次元トポロジカル絶縁体BiSbTe2Sの表面状態に関する第一原理計算2022

    • Author(s)
      圓谷貴夫
    • Organizer
      日本物理学会 2022年秋季大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 第一原理計算による分子性固体系における磁性と電荷秩序に関する研究2022

    • Author(s)
      圓谷貴夫
    • Organizer
      第61回電子スピンサイエンス学会年会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 電荷秩序系の非一様な光誘起融解における電子格子相互作用の役割2021

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会 2021年秋季大会
    • Related Report
      2021 Research-status Report
  • [Presentation] 2次元ディラック電子系α-(BETS)2I3に対するスピン軌道相互作用を考慮した第一原理有効Hamiltonianの構築2021

    • Author(s)
      圓谷貴夫
    • Organizer
      日本物理学会 第76回年次大会(2021年)
    • Related Report
      2020 Research-status Report
  • [Presentation] 電荷秩序の融解-フラストレーションと光誘起ダイナミクス2021

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会 第76回年次大会(2021年)
    • Related Report
      2020 Research-status Report
    • Invited
  • [Presentation] 擬2次元分子性導体α-(BETS)2I3の常圧下におけるディラックバンド分散とスピン軌道相互作用の効果2020

    • Author(s)
      圓谷貴夫
    • Organizer
      日本物理学会 2020年秋季大会
    • Related Report
      2020 Research-status Report
  • [Presentation] κ型分子性導体における反強磁性スピン分裂と強相関効果2020

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会 2020年秋季大会
    • Related Report
      2020 Research-status Report
  • [Presentation] α-(BETS)2I3のトポロジカル物性に関する第一原理計算2020

    • Author(s)
      圓谷貴夫
    • Organizer
      日本物理学会第75回年次大会
    • Related Report
      2019 Research-status Report
  • [Presentation] κ型分子性導体におけるスピン分裂の数値的検証II2020

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会第75回年次大会
    • Related Report
      2019 Research-status Report
  • [Presentation] 電荷秩序の融解‐フラストレーションと光誘起ダイナミクス2020

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会第75回年次大会
    • Related Report
      2019 Research-status Report
    • Invited
  • [Presentation] Stability of π-electron-deuterium coupled ordering in hydrogen-bonded molecular conductors κ-D3(Cat-EDFT-TTF/ST)22020

    • Author(s)
      Takao Tsumuraya
    • Organizer
      Workshop on Computational Physics and Materials Science; Total Energy and Force Methods 2020
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] κ型分子性導体におけるスピン分裂の数値的検証2019

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] 2次元電荷秩序系における光誘起初期ダイナミクス の理論:ドメイン壁の役割2019

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] Anisotropic superconductivity in organic conductors: κ-(BEDT-TTF)2 X and λ-(BETS)2GaCl42019

    • Author(s)
      Hitoshi Seo
    • Organizer
      Spectroscopies in Novel Superconductors (SNS2019)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Remarks]

    • URL

      http://www2.riken.jp/lab/cond-mat-theory/seo/index.html

    • Related Report
      2022 Annual Research Report

URL: 

Published: 2019-07-04   Modified: 2024-01-30  

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