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Markov-chain Monte Carlo without detailed balance and its application to strongly correlated many-body systems

Research Project

Project/Area Number 20H01824
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 InstitutionThe University of Tokyo

Principal Investigator

TODO Synge  東京大学, 大学院理学系研究科(理学部), 教授 (10291337)

Project Period (FY) 2020-04-01 – 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: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2022: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2021: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2020: ¥6,760,000 (Direct Cost: ¥5,200,000、Indirect Cost: ¥1,560,000)
Keywordsマルコフ連鎖モンテカルロ法 / 詳細つりあい / 計算物理 / 強相関多体系 / 量子モンテカルロ法 / 量子相関 / テンソルネットワーク / 負符号問題 / マルコフ連鎖モンテカルロ
Outline of Research at the Start

マルコフ連鎖モンテカルロ法を基本原理から見直し、さらに深化させる。近年提案された、確率の埋め立てに基づく棄却なしモンテカルロ法、イベント連鎖モンテカルロ法など、詳細つりあいを破るマルコフ連鎖モンテカルロ法に共通する原理を見い出し、それを一般化することでより広い問題に適用可能なモンテカルロ法の新しい枠組みを構築する。さらに、相関の強い多体系に応用し、相関の効果が本質的な役割を果たす相転移現象や量子相を解明する。また、開発したアルゴリズムに基づくソフトウェアを整備し、分野の枠組みを超えたデファクトスタンダードとなりうるライブラリを公開する。

Outline of Final Research Achievements

This study focuses on deepening the fundamental principles of the Markov Chain Monte Carlo (MCMC) method and expanding its applications. In particular, the principles of probabilistic potential switching and novel updating methods for the path-integral MCMC were proposed, successfully reducing the autocorrelation time in simulations. Additionally, we calculated the finite-temperature phase transitions of the quantum dimer model and the entanglement entropy of quantum many-body systems. We developed high-speed updating algorithms for MCMC with self-learning and quantum correlations in higher-dimensional systems. Furthermore, we created a tensor network MCMC method, achieving exponential acceleration of the MCMC and finding a path to solving the sign problem.

Academic Significance and Societal Importance of the Research Achievements

本研究の学術的意義は、マルコフ連鎖モンテカルロ法の基本原理を深化させ、新しいアルゴリズムを提案することで、シミュレーションの精度と効率を大幅に向上させた点にある。これにより、量子物理学や統計物理学における複雑な量子多体系のシミュレーションが可能となり、新たな知見を得ることができる。一方、社会的意義としては、マルコフ連鎖モンテカルロ法によるシミュレーション技術の進歩が、材料科学や情報技術、金融工学、量子コンピューティングなど多岐にわたる分野での応用を促進し、産業界や経済界における革新と競争力の向上に寄与する点が挙げられる。

Report

(5 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • Research Products

    (35 results)

All 2024 2023 2022 2021 2020 Other

All Journal Article (13 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 13 results,  Open Access: 6 results) Presentation (20 results) (of which Int'l Joint Research: 7 results,  Invited: 13 results) Remarks (2 results)

  • [Journal Article] Update of HΦ: Newly added functions and methods in versions 2 and 32024

    • Author(s)
      Ido Kota、Kawamura Mitsuaki、Motoyama Yuichi、Yoshimi Kazuyoshi、Yamaji Youhei、Todo Synge、Kawashima Naoki、Misawa Takahiro
    • Journal Title

      Computer Physics Communications

      Volume: 298 Pages: 109093-109093

    • DOI

      10.1016/j.cpc.2024.109093

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Absorbing phase transitions in artificial deep neural networks2023

    • Author(s)
      玉井 敬一、大久保 毅、ヴィン チュオン ズイ チュオン、名取 直毅、藤堂 眞治
    • Journal Title

      Proceedings of the Annual Conference of JSAI

      Volume: JSAI2023 Issue: 0 Pages: 2Q6OS20b02-2Q6OS20b02

    • DOI

      10.11517/pjsai.JSAI2023.0_2Q6OS20b02

    • ISSN
      2758-7347
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Monte Carlo Method Controlling Probability Flow―Detailed Balance Breaking and Lifting2022

    • Author(s)
      諏訪 秀麿、藤堂 眞治
    • Journal Title

      Butsuri

      Volume: 77 Issue: 11 Pages: 731-739

    • DOI

      10.11316/butsuri.77.11_731

    • ISSN
      0029-0181, 2423-8872
    • Year and Date
      2022-11-05
    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Optimized implementation for calculation and fast-update of Pfaffians installed to the open-source fermionic variational solver mVMC2022

    • Author(s)
      Xu RuQing G.、Okubo Tsuyoshi、Todo Synge、Imada Masatoshi
    • Journal Title

      Computer Physics Communications

      Volume: 277 Pages: 108375-108375

    • DOI

      10.1016/j.cpc.2022.108375

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations2022

    • Author(s)
      Motoyama Yuichi、Yoshimi Kazuyoshi、Kato Takeo、Todo Synge
    • Journal Title

      SoftwareX

      Volume: 20 Pages: 101210-101210

    • DOI

      10.1016/j.softx.2022.101210

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity2022

    • Author(s)
      Yoshikawa Seiji、Sato Ryuhei、Akashi Ryosuke、Todo Synge、Tsuneyuki Shinji
    • Journal Title

      The Journal of Chemical Physics

      Volume: 157 Issue: 22 Pages: 224112-224112

    • DOI

      10.1063/5.0125553

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bond-weighted tensor renormalization group2022

    • Author(s)
      Adachi Daiki、Okubo Tsuyoshi、Todo Synge
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 6

    • DOI

      10.1103/physrevb.105.l060402

    • NAID

      130008156600

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Randomized-Gauge Test for Machine Learning of Ising Model Order Parameter2022

    • Author(s)
      Morishita Tomoyuki、Todo Synge
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 91 Issue: 4 Pages: 044001-044001

    • DOI

      10.7566/jpsj.91.044001

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Neural Network Approach to Construction of Classical Integrable Systems2021

    • Author(s)
      Ishikawa Fumihiro、Suwa Hidemaro、Todo Synge
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 90 Issue: 9 Pages: 093001-093001

    • DOI

      10.7566/jpsj.90.093001

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multithreaded event-chain Monte Carlo with local times2021

    • Author(s)
      Li Botao、Todo Synge、Maggs A.C.、Krauth Werner
    • Journal Title

      Computer Physics Communications

      Volume: 261 Pages: 107702-107702

    • DOI

      10.1016/j.cpc.2020.107702

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Kω - Open-source library for the shifted Krylov subspace method of the form (zI-H)x=b2021

    • Author(s)
      Hoshi Takeo、Kawamura Mitsuaki、Yoshimi Kazuyoshi、Motoyama Yuichi、Misawa Takahiro、Yamaji Youhei、Todo Synge、Kawashima Naoki、Sogabe Tomohiro
    • Journal Title

      Computer Physics Communications

      Volume: 258 Pages: 107536-107536

    • DOI

      10.1016/j.cpc.2020.107536

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Sequential minimal optimization for quantum-classical hybrid algorithms2020

    • Author(s)
      Ken M. Nakanishi, Keisuke Fujii and Synge Todo
    • Journal Title

      Physical Review Research

      Volume: 2 Issue: 4 Pages: 043158-043158

    • DOI

      10.1103/physrevresearch.2.043158

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Anisotropic tensor renormalization group2020

    • Author(s)
      Adachi Daiki、Okubo Tsuyoshi、Todo Synge
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 5

    • DOI

      10.1103/physrevb.102.054432

    • NAID

      130008152810

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Presentation] Markov-Chain Monte Carlo in Tensor-Network Representation2024

    • Author(s)
      Synge Todo
    • Organizer
      Recent Developments in Computer Simulational Studies in Condensed Matter Physics
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] マルコフ連鎖とテンソルネットワーク2024

    • Author(s)
      藤堂眞治
    • Organizer
      計算統計物理学の今日と明日
    • Related Report
      2023 Annual Research Report
  • [Presentation] Markov-Chain Monte Carlo in Tensor-Network Representation2023

    • Author(s)
      Synge Todo
    • Organizer
      Advanced Study Group: Tensor Network Approaches to Many-Body Systems
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Markov-Chain Monte Carlo in Tensor-Network Representation2023

    • Author(s)
      Synge Todo
    • Organizer
      Extreme Universe Collaboration - 18th Colloquium
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] TensorMC: テンソルネットワーク・モンテカルロ法2023

    • Author(s)
      藤堂眞治
    • Organizer
      Tensor Network 2023
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 逆問題と量子コンピューティング2023

    • Author(s)
      藤堂眞治
    • Organizer
      日本薬剤学会デジタル製剤学FG第1回シンポジウム
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] マテリアルイノベーションにむけた制度・拠点構築2023

    • Author(s)
      藤堂眞治
    • Organizer
      JST-CRDS科学技術未来戦略ワークショップ「マテリアルイノベーションを実現する先進的計算物質科学」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] プログラム開発の技術2023

    • Author(s)
      藤堂眞治
    • Organizer
      計算物理春の学校2023
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 量子格子模型ソルバーALPS による強相関多体系のシミュレーション2022

    • Author(s)
      藤堂眞治
    • Organizer
      JST-CRDS俯瞰ワークショップ「新しい計算物質科学の潮流」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 量子コンピューティング × テンソルネットワーク2022

    • Author(s)
      藤堂眞治
    • Organizer
      第1回量子ソフトウェアシンポジウム 「量子技術と量子ソフトウェアの未来」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Markov-chain Monte Carlo sampling in tensor-network representation2022

    • Author(s)
      Synge Todo
    • Organizer
      15th Asia Pacific Physics Conference
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] テンソルネットワーク形式でのマルコフ連鎖モンテカルロ2022

    • Author(s)
      藤堂眞治
    • Organizer
      日本物理学会2022年秋季大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 統計物理・量子物理のためのプログラム開発技術2022

    • Author(s)
      藤堂眞治
    • Organizer
      Stat & Quant Phys Autumn School 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] ポスト富岳にむけた計算科学ロードマップ2022

    • Author(s)
      藤堂眞治
    • Organizer
      第14回材料系ワークショップ
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] High-Performance Computing Infrastructure in Japan2022

    • Author(s)
      Synge Todo
    • Organizer
      Chinese Physical Society Fall-Meeting 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Algorithms and computational techniques for quantum + classical computing2022

    • Author(s)
      Synge Todo
    • Organizer
      Quantum+Classical: Exploring new technological opportunities of the next-gen computing with Quantum
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] テンソルネットワーク表現に基づく量子多体系のシミュレーション2022

    • Author(s)
      藤堂眞治
    • Organizer
      計算科学と実験科学が導く量子物質研究の最先端
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] モンテカルロサンプリングによるテンソルネットワーク縮約2022

    • Author(s)
      藤堂眞治
    • Organizer
      日本物理学会 第77回年次大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Novel approaches for tensor renormalization group method ATRG and BTRG2021

    • Author(s)
      Synge Todo
    • Organizer
      CCP2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] MateriApps LIVE!による物質科学シミュレ ーション2020

    • Author(s)
      藤堂眞治
    • Organizer
      第7回東北大学知のフォーラム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Remarks] 藤堂研究室

    • URL

      https://exa.phys.s.u-tokyo.ac.jp/

    • Related Report
      2023 Annual Research Report
  • [Remarks] 藤堂研究室ホームページ

    • URL

      https://exa.phys.s.u-tokyo.ac.jp

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report 2020 Annual Research Report

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Published: 2020-04-28   Modified: 2025-01-30  

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