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First-principles calculations of two-particle response realized by dimensionality reduction

Research Project

Project/Area Number 21H01003
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
Research InstitutionSaitama University

Principal Investigator

Shinaoka Hiroshi  埼玉大学, 理工学研究科, 准教授 (40773023)

Co-Investigator(Kenkyū-buntansha) 吉見 一慶  東京大学, 物性研究所, 特任研究員 (10586910)
大槻 純也  岡山大学, 異分野基礎科学研究所, 准教授 (60513877)
是常 隆  東北大学, 理学研究科, 教授 (90391953)
播木 敦  大阪公立大学, 大学院工学研究科, 准教授 (90875783)
Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000)
Fiscal Year 2023: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2022: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000)
Fiscal Year 2021: ¥7,150,000 (Direct Cost: ¥5,500,000、Indirect Cost: ¥1,650,000)
Keywords量子多体理論 / 量子埋め込み理論 / テンソルネットワーク / 動的感受率 / Quantics tensor train / 強相関電子系 / スパースモデリング / 動的平均場理論 / ワニア関数 / 数値解析接続 / 第一原理計算 / 2粒子応答
Outline of Research at the Start

強相関物質における磁性・超伝導などの機能物性を理解し、機能物質の設計につなげるためには、未知の物質の「個性」を理論予測するための手法が必要である。近年の数値計算技術や量子多体理論の発展により、一粒子励起スペクトル (ー粒子応答) の実験データの再現が可能になってきているものの、相転移への不安定性や外場への応答を表す感受率(二粒子応答) の定量的議論は、巨大な高次元データの取り扱いにかかる数値計算コストの高さから実現に至っていない。本研究では、高次元データの次元圧縮技術を突破口として、強相関化合物の二粒子応答の第一原理計算を実現する。これにより、強相関物質の物性予測に向けた礎を築く。

Outline of Final Research Achievements

(1) Developed Green's function compression techniques based on "sparse modeling" and released open-source software. (2) Developed dimensionality reduction techniques for quantum field theory based on the quasi-quantum computation technique, Quantics Tensor Train (QTT), and implemented the solution of the Bethe-Salpeter equation using tensor networks. (3) Developed an interface between RESPACK and Wannier90, enabling the calculation of effective interactions. (4) Using the dynamical mean-field calculation software DCore, calculated the spin excitation spectrum of SrRu2O6. The investigation of changes due to crossover revealed that the spin excitation spectrum is insufficient for elucidating the low-temperature structure.

Academic Significance and Societal Importance of the Research Achievements

本研究の最大の成果は、テンソルネットワークという汎用的な次元圧縮技術により、場の量子論計算を高速化する道筋を開いたことにある。これにより、巨大な多次元数値データである二粒子応答関数において、一般的な時空依存性、スピン軌道依存性などの圧縮が可能になり、外場応答の第一原理計算に大きく前進した。研究成果は、社会還元のため、オープンソースソフトウェアの形で順次公開されている。

Report

(4 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • Research Products

    (46 results)

All 2024 2023 2022 2021 Other

All Int'l Joint Research (11 results) Journal Article (30 results) (of which Int'l Joint Research: 14 results,  Peer Reviewed: 30 results,  Open Access: 12 results) Presentation (5 results) (of which Int'l Joint Research: 2 results,  Invited: 5 results)

  • [Int'l Joint Research] フリブール大学(スイス)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] ウィーン工科大学(オーストリア)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] CEAグルノーブル(フランス)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] LMUミュンヘン(ドイツ)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] ミシガン大学(米国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] フリブール大学(スイス)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] ウィーン工科大学(オーストリア)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] ミシガン大学(米国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] ウィーン工科大学(オーストリア)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] ミュンヘン大学(ドイツ)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] フリブール大学(スイス)

    • Related Report
      2021 Annual Research Report
  • [Journal Article] Monte Carlo study on low-temperature phase diagrams of the J1-J2 kagome antiferromagnet2024

    • Author(s)
      Kakizawa Fumiya、Misawa Takahiro、Shinaoka Hiroshi
    • Journal Title

      Physical Review B

      Volume: 109 Issue: 1

    • DOI

      10.1103/physrevb.109.014439

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantics Tensor Cross Interpolation for High-Resolution Parsimonious Representations of Multivariate Functions2024

    • Author(s)
      Ritter Marc K.、N. F. Yuriel、Wallerberger Markus、von Delft Jan、Shinaoka Hiroshi、Waintal Xavier
    • Journal Title

      Physical Review Letters

      Volume: 132 Issue: 5

    • DOI

      10.1103/physrevlett.132.056501

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Pressure evolution of electronic structure and magnetism in the layered van der Waals ferromagnet CrGeTe32024

    • Author(s)
      H.-X. Xu, M. Shimizu, D. Guterding, J. Otsuki, and H. O. Jeschke
    • Journal Title

      Phys. Rev. B

      Volume: 108 Issue: 12

    • DOI

      10.1103/physrevb.108.125142

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] High-throughput calculations of antiferromagnets hosting anomalous transport phenomena2024

    • Author(s)
      Nomoto Takuya、Minami Susumu、Yanagi Yuki、Suzuki Michi-To、Koretsune Takashi、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 109 Issue: 9 Pages: 094435-094435

    • DOI

      10.1103/physrevb.109.094435

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] X-ray Magnetic Circular Dichroism Arising from the Magnetic Dipole Moment in Antiferromagnets2024

    • Author(s)
      Kurita Kensuke、Koretsune Takashi
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 93 Issue: 2

    • DOI

      10.7566/jpsj.93.024705

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] X-ray magnetic circular dichroism in RuO22024

    • Author(s)
      Hariki A.、Takahashi Y.、Kune? J.
    • Journal Title

      Physical Review B

      Volume: 109 Issue: 9 Pages: 094413-094413

    • DOI

      10.1103/physrevb.109.094413

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Multiscale Space-Time Ansatz for Correlation Functions of Quantum Systems Based on Quantics Tensor Trains2023

    • Author(s)
      Shinaoka Hiroshi、Wallerberger Markus、Murakami Yuta、Nogaki Kosuke、Sakurai Rihito、Werner Philipp、Kauch Anna
    • Journal Title

      Physical Review X

      Volume: 13 Issue: 2 Pages: 021015-021015

    • DOI

      10.1103/physrevx.13.021015

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Material-based analysis of spin-orbital Mott insulators2023

    • Author(s)
      Iwazaki Ryuta、Shinaoka Hiroshi、Hoshino Shintaro
    • Journal Title

      Physical Review B

      Volume: 108 Issue: 24 Pages: 1-7

    • DOI

      10.1103/physrevb.108.l241108

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hidden covalent insulator and spin excitations in SrRu2O62023

    • Author(s)
      Csontosova Diana、Chaloupka Jiri、Shinaoka Hiroshi、Hariki Atsushi、Kunes Jan
    • Journal Title

      Physical Review B

      Volume: 108 Issue: 19 Pages: 195137-195137

    • DOI

      10.1103/physrevb.108.195137

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Interface tool from Wannier90 to RESPACK: wan2respack2023

    • Author(s)
      Kurita Kensuke、Misawa Takahiro、Yoshimi Kazuyoshi、Ido Kota、Koretsune Takashi
    • Journal Title

      Computer Physics Communications

      Volume: 292 Pages: 108854-108854

    • DOI

      10.1016/j.cpc.2023.108854

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Magnetic fluctuations in Pb9Cu(PO4)6O2023

    • Author(s)
      Makoto Shimizu, Junya Otsuki, and Harald O. Jeschke
    • Journal Title

      Physical Review B

      Volume: 108 Issue: 20

    • DOI

      10.1103/physrevb.108.l201105

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Importance of self-consistency in first-principles Eliashberg calculation for superconducting transition temperature2023

    • Author(s)
      Wang Tianchun、Nomoto Takuya、Koretsune Takashi、Arita Ryotaro
    • Journal Title

      Journal of Physics and Chemistry of Solids

      Volume: 178 Pages: 111348-111348

    • DOI

      10.1016/j.jpcs.2023.111348

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Modulation-doping a correlated electron insulator2023

    • Author(s)
      Mondal Debasish、Mahapatra Smruti Rekha、Derrico Abigail M.、Rai Rajeev Kumar、Paudel Jay R.、Schlueter Christoph、Gloskovskii Andrei、Banerjee Rajdeep、Hariki Atsushi、DeGroot Frank M. F.、Sarma D. D.、Narayan Awadhesh、Nukala Pavan、Gray Alexander X.、Aetukuri Naga Phani B.
    • Journal Title

      Nature Communications

      Volume: 14 Issue: 1 Pages: 6210-6210

    • DOI

      10.1038/s41467-023-41816-3

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Observation of temperature-dependent Fermi surface evolution at the valence transition of YbInCu42023

    • Author(s)
      Anzai Hiroaki、Hariki Atsushi、Sato Hitoshi、Arita Masashi、Zhuang Tao、Hiraoka Koichi
    • Journal Title

      Physical Review B

      Volume: 108 Issue: 7 Pages: 075116-075116

    • DOI

      10.1103/physrevb.108.075116

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electronic structure of Electronic structure of ACu3Co4O12 ( A = Y, La, Bi): Synthesis, characterization, core-level spectroscopies, high-pressure application, and ab initio calculation2023

    • Author(s)
      Kato Yuta、Huang Meng-Jie、Kasebayashi Keito、Kawakami Takateru、Yamaguchi Tatsuya、Buck Jens、Wang Ru-Pan、Kall?ne Matthias、Rossnagel Kai、Nagel Peter、Schuppler Stefan、Takahashi Yoshihiro、Odake Takao、Kawaguchi Shogo、Yamada Ikuya、Hariki Atsushi
    • Journal Title

      Physical Review Materials

      Volume: 7 Issue: 7 Pages: 073401-073401

    • DOI

      10.1103/physrevmaterials.7.073401

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] sparse-ir: Optimal compression and sparse sampling of many-body propagators2023

    • Author(s)
      Wallerberger Markus、Badr Samuel、Hoshino Shintaro、Huber Sebastian、Kakizawa Fumiya、Koretsune Takashi、Nagai Yuki、Nogaki Kosuke、Nomoto Takuya、Mori Hitoshi、Otsuki Junya、Ozaki Soshun、Plaikner Thomas、Sakurai Rihito、Vogel Constanze、Witt Niklas、Yoshimi Kazuyoshi、Shinaoka Hiroshi
    • Journal Title

      SoftwareX

      Volume: 21 Pages: 101266-101266

    • DOI

      10.1016/j.softx.2022.101266

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Sparse Modeling Approach for Quasiclassical Theory of Superconductivity2023

    • Author(s)
      Nagai Yuki、Shinaoka Hiroshi
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 92 Issue: 3 Pages: 1-8

    • DOI

      10.7566/jpsj.92.034703

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Bosonic Nevanlinna Analytic Continuation2023

    • Author(s)
      Nogaki Kosuke、Shinaoka Hiroshi
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 92 Issue: 3 Pages: 035001-035001

    • DOI

      10.7566/jpsj.92.035001

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Construction of maximally-localized Wannier functions using crystal symmetry2023

    • Author(s)
      Koretsune Takashi
    • Journal Title

      Computer Physics Communications

      Volume: 285 Pages: 108645-108645

    • DOI

      10.1016/j.cpc.2022.108645

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function2022

    • Author(s)
      Shinaoka Hiroshi、Chikano Naoya、Gull Emanuel、Li Jia、Nomoto Takuya、Otsuki Junya、Wallerberger Markus、Wang Tianchun、Yoshimi Kazuyoshi
    • Journal Title

      SciPost Physics Lecture Notes

      Volume: 63 Pages: 1-27

    • DOI

      10.21468/scipostphyslectnotes.63

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Hybrid quantum-classical algorithm for computing imaginary-time correlation functions2022

    • Author(s)
      Sakurai Rihito、Mizukami Wataru、Shinaoka Hiroshi
    • Journal Title

      Physical Review Research

      Volume: 4 Issue: 2 Pages: 023219-023219

    • DOI

      10.1103/physrevresearch.4.023219

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Anomalously large spin-dependent electron correlation in the nearly half-metallic ferromagnet CoS22022

    • Author(s)
      H. Fujiwara, K. Terashima, J. Otsuki, N. Takemori、H. O. Jeschke、T. Wakitai、Y. Yano、W. Hosoda、N. Kataoka、A. Teruya、M. Kakihana、M. Hedo、T. Nakama、Y. Onuki、K. Yaji、A. Harasawa、K. Kuroda、S. Shin、K. Horiba、H. Kumigashira、Y. Muraoka、T. Yokoya
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 8 Pages: 085114-085114

    • DOI

      10.1103/physrevb.106.085114

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Topological Nernst effect emerging from real-space gauge field and thermal fluctuations in a magnetic skyrmion lattice2022

    • Author(s)
      Oike H.、Ebino T.、Koretsune T.、Kikkawa A.、Hirschberger M.、Taguchi Y.、Tokura Y.、Kagawa F.
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 21 Pages: 214425-214425

    • DOI

      10.1103/physrevb.106.214425

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Optimal alloying in hydrides: Reaching room-temperature superconductivity in LaH102022

    • Author(s)
      Wang Tianchun、Flores-Livas Jos? A.、Nomoto Takuya、Ma Yanming、Koretsune Takashi、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 17 Pages: 174516-174516

    • DOI

      10.1103/physrevb.105.174516

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition metal alloys2022

    • Author(s)
      Ito Naohiro、Nomoto Takuya、Kobayashi Koji、Mankovsky Sergiy、Nomura Kentaro、Arita Ryotaro、Ebert Hubert、Koretsune Takashi
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 12 Pages: 125136-125136

    • DOI

      10.1103/physrevb.105.125136

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Robust analytic continuation combining the advantages of the sparse modeling approach and the Pade approximation2022

    • Author(s)
      Motoyama Yuichi、Yoshimi Kazuyoshi、Otsuki Junya
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 3

    • DOI

      10.1103/physrevb.105.035139

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DCore: Integrated DMFT software for correlated electrons2021

    • Author(s)
      Hiroshi Shinaoka, Junya Otsuki, Mitsuaki Kawamura, Nayuta Takemori, Kazuyoshi Yoshimi
    • Journal Title

      SciPost Physics

      Volume: 10 Issue: 5

    • DOI

      10.21468/scipostphys.10.5.117

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Multipolar ordering in the three-orbital Hubbard model2021

    • Author(s)
      Chikano Naoya、Hoshino Shintaro、Shinaoka Hiroshi
    • Journal Title

      Physical Review B

      Volume: 104 Issue: 23

    • DOI

      10.1103/physrevb.104.235125

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the Bethe-Salpeter equation with exponential convergence2021

    • Author(s)
      Wallerberger Markus、Shinaoka Hiroshi、Kauch Anna
    • Journal Title

      Physical Review Research

      Volume: 3 Issue: 3

    • DOI

      10.1103/physrevresearch.3.033168

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Sparse modeling of large-scale quantum impurity models with low symmetries2021

    • Author(s)
      Shinaoka Hiroshi、Nagai Yuki
    • Journal Title

      Physical Review B

      Volume: 103 Issue: 4 Pages: 045120-1

    • DOI

      10.1103/physrevb.103.045120

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Presentation] Quantics tensor trains and many-body physics2023

    • Author(s)
      品岡寛
    • Organizer
      物性研究のための量子アルゴリズム最前線
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Multiscale space-time ansatz for response functions of quantum systems2022

    • Author(s)
      品岡寛
    • Organizer
      Trends in the Theory of Quantum Materials 2022
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 強相関電子系におけるスパースモデリング2021

    • Author(s)
      大槻純也
    • Organizer
      物性コロキウム(東北大学)
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 強相関電子系におけるスパースモデリングと圧縮センシング2021

    • Author(s)
      大槻純也
    • Organizer
      第9回 情報計測オンラインセミナー(オンライン開催)
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Sparse modeling approach to analytical continuation of imaginary-time data and quantum many-body calculations2021

    • Author(s)
      Hiroshi Shinaoka
    • Organizer
      Tackling the real time challenge in strongly correlated sys- tems: spectral properties from euclidean path integrals
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited

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Published: 2021-04-28   Modified: 2025-01-30  

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