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Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processes

Research Project

Project/Area Number 25288013
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionInstitute for Molecular Science

Principal Investigator

YANAI Takeshi  分子科学研究所, 理論・計算分子科学研究領域, 准教授 (00462200)

Co-Investigator(Kenkyū-buntansha) KURASHIGE Yuki  分子科学研究所, 理論・計算分子科学領域, 助教 (30510242)
MOROKUMA Keiji  京都大学, 福井謙一記念研究センター, シニアリサーチフェロー (40111083)
Research Collaborator CHALPUSKY Jakub  
TRAN Lan  
SAITOW Masaaki  
CHUNG Lung Wa  
LIU Fengyi  
Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥18,720,000 (Direct Cost: ¥14,400,000、Indirect Cost: ¥4,320,000)
Fiscal Year 2015: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2014: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2013: ¥10,270,000 (Direct Cost: ¥7,900,000、Indirect Cost: ¥2,370,000)
Keywords密度行列繰り込み群 / 化学反応 / 励起状態 / フォトクロミック / 酵素反応 / 電子相関 / 量子化学 / 理論計算 / スピン軌道相互作用 / 超微細相互作用 / 酸素発生触媒 / 光合成 / 多状態法
Outline of Final Research Achievements

We developed an advanced quantum chemical theory based on density matrix renormalization group (DMRG) for accurately describing complex chemical phenomena associated with reaction pathways mediated through several different electronic states, such as excited states, spin states, oxidation states, etc. In order to properly account for electronic processes involved with multiple electronic states, the multi-state second-order quasi-degenerate perturbation theory was developed and implemented into an efficient computer program. Using the resulting theoretical method, we studied multinuclear transition metal complexes (manganese cluster, diferrate, desaturase) and photofunctioning organic molecule (spiropyran) to elucidate electronic details of the reaction mechanisms and chemical bondings.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Annual Research Report
  • 2013 Annual Research Report
  • Research Products

    (43 results)

All 2016 2015 2014 2013 Other

All Int'l Joint Research (1 results) Journal Article (22 results) (of which Peer Reviewed: 22 results,  Acknowledgement Compliant: 13 results,  Open Access: 2 results) Presentation (16 results) (of which Int'l Joint Research: 6 results,  Invited: 16 results) Remarks (4 results)

  • [Int'l Joint Research] Academy of Sciences of the Czech Rep./Stanford University(チェコ)

    • Related Report
      2015 Annual Research Report
  • [Journal Article] A pentanuclear iron catalyst designed for water oxidation2016

    • Author(s)
      Masaya Okamura, Mio Kondo, Reiko Kuga, Yuki Kurashige, Takeshi Yanai, Shinya Hayami, Vijayendran K. K. Praneeth, Masaki Yoshida, Ko Yoneda, Satoshi Kawata, and Shigeyuki Masaoka
    • Journal Title

      Nature

      Volume: 530 Issue: 7591 Pages: 465-468

    • DOI

      10.1038/nature16529

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study2016

    • Author(s)
      S. Shirai, Y. Kurashige, and T. Yanai
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: - Issue: 5 Pages: 2366-2372

    • DOI

      10.1021/acs.jctc.6b00210

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Fully internally contracted multireference configuration interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer-aided tensor factorization2015

    • Author(s)
      M. Saitow, Y. Kurashige, and T. Yanai
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 11 Issue: 11 Pages: 5120-5131

    • DOI

      10.1021/acs.jctc.5b00270

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications2015

    • Author(s)
      T. Yanai, Y. Kurashige, J. Chalupsky, T. N. Lan, and M. Saitow
    • Journal Title

      Int. J. Quantum Chem.

      Volume: 115 Issue: 5 Pages: 283-299

    • DOI

      10.1002/qua.24808

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies of 4d transition metals2015

    • Author(s)
      T. N. Lan, Y. Kurashige, and T. Yanai
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 11 Issue: 1 Pages: 73-81

    • DOI

      10.1021/ct5007778

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Modulation of Benzene or Naphthalene Binding to Palladium Cluster Sites by the Backside-Ligand Effect2015

    • Author(s)
      Y. Ishikawa, S. Kimura, K. Takase, K. Yamamoto, Y. Kurashige, T. Yanai, and T. Murahashi
    • Journal Title

      Angew. Chem. Int. Ed.

      Volume: 54 Issue: 8 Pages: 2482-2486

    • DOI

      10.1002/anie.201409499

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in framework of complete active space self-consistent field method2015

    • Author(s)
      T. N. Lan, J. Chalupsky;, and T. Yanai
    • Journal Title

      Mol. Phys.

      Volume: in press Issue: 13-14 Pages: 1750-1767

    • DOI

      10.1080/00268976.2015.1012128

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear response2015

    • Author(s)
      T. Yanai, G. I. Fann, R. J. Harrison, and G. Beylkin
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: in press Issue: 47 Pages: 31405-31416

    • DOI

      10.1039/c4cp05821f

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical study of the π→π* excited states of oligoacenes: a full π-valance DMRG-CASPT2 study2014

    • Author(s)
      Y. Kurashige and T. Yanai
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: 87 Issue: 10 Pages: 1071-1073

    • DOI

      10.1246/bcsj.20140180

    • NAID

      130004153323

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Reactivity of Binuclear Non-Heme Iron Δ9 Desaturase Studied by Large-scale Multireference Ab Initio Calculations2014

    • Author(s)
      J. Chalupsky, T. A. Rokob, Y. Kurashige, T. Yanai, E. I. Solomon, L. Rulisek, and M. Srnec
    • Journal Title

      J. Am. Chem. Soc,

      Volume: 136 Issue: 45 Pages: 15977-15991

    • DOI

      10.1021/ja506934k

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Complete active space second-order perturbation theory with cumulant approximation for large entanglement space from density matrix renormalization group2014

    • Author(s)
      Y. Kurashige, J. Chalupsky, T. N. Lan, and T. Yanai
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 17

    • DOI

      10.1063/1.4900878

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] <i>Ab initio</i> Density Matrix Renormalization Group Theory for Multireference Quantum Chemistry2014

    • Author(s)
      柳井 毅
    • Journal Title

      Molecular Science

      Volume: 8 Issue: 1 Pages: A0069

    • DOI

      10.3175/molsci.8.A0069

    • NAID

      130004688037

    • ISSN
      1881-8404
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] 第1章 1-2 金属錯体系における電子相関理論の進展2014

    • Author(s)
      倉重佑輝、柳井毅
    • Journal Title

      錯体化学会選書 10

      Volume: 10 Pages: 23-41

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer2014

    • Author(s)
      S. Sharma, T. Yanai, G. H. Booth, C. J. Umrigar and G. K.-L. Chan
    • Journal Title

      The Journal of Chemical Physics

      Volume: 140 Issue: 10

    • DOI

      10.1063/1.4867383

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab Initio Density Matrix Renormalization Group Study of Magnetic Coupling in Dinuclear Iron and Chromium Complexes2014

    • Author(s)
      T. V. Harris, Y. Kurashige, T. Yanai, and K. Morokuma,
    • Journal Title

      The Journal of Chemical Physics

      Volume: 140 Issue: 5

    • DOI

      10.1063/1.4863345

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Toward reliable prediction of hyperfine coupling constants using ab initio density matrix renormalization group method: diatomic radicals as test cases2014

    • Author(s)
      L. N. Tran, Y. Kurashige, and T. Yanai
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: - Issue: 5 Pages: 1953-1967

    • DOI

      10.1021/ct400978j

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Radical O-O coupling reaction in diferrate-mediated water oxidation studied with multireference wave function theory2014

    • Author(s)
      Y. Kurashige, M. Saitow, J. Chalupsky; and T. Yanai
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: - Issue: 24 Pages: 11988-11999

    • DOI

      10.1039/c3cp55225j

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Entangled quantum electronic wavefunctions of the Mn4Ca cluster in photosystem II2013

    • Author(s)
      Y. Kurashige, G. K-L. Chan, and T. Yanai
    • Journal Title

      Nature Chemistry

      Volume: 5 Issue: 8 Pages: 660-666

    • DOI

      10.1038/nchem.1677

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Correlated one-body potential from second-order Moller-Plesset perturbation theory: Alternative to orbital-optimized MP2 method2013

    • Author(s)
      L. N. Tran and T. Yanai
    • Journal Title

      The Journal of Chemical Physics

      Volume: 138 Issue: 22

    • DOI

      10.1063/1.4809983

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Highly scalable multireference configuration interaction theory with internal contraction of density matrix renormalization group wave function2013

    • Author(s)
      M. Saitow, Y. Kurashige, and T. Yanai
    • Journal Title

      The Journal of Chemical Physics

      Volume: 139 Issue: 4

    • DOI

      10.1063/1.4816627

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and -CASPT2 Study on the Photochromic Ring-Opening of Spiropyran2013

    • Author(s)
      F. Liu, Y, Kurashige, T. Yanai, K. Morokuma
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 9 Issue: 10 Pages: 44624469-44624469

    • DOI

      10.1021/ct400707k

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization2013

    • Author(s)
      J. Chalupsky; and T. Yanai
    • Journal Title

      The Journal of Chemical Physics

      Volume: 139 Issue: 20

    • DOI

      10.1063/1.4832737

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Presentation] Recent progress in multireference dynamic correlation methods based on density matrix renormalization group2016

    • Author(s)
      T. Yanai
    • Organizer
      The 251th ACS meeting
    • Place of Presentation
      San Diego, USA
    • Year and Date
      2016-03-13
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational quantum chemistry with an efficient many-electron theory: Theory and applications2016

    • Author(s)
      T. Yanai
    • Organizer
      Pure and Applied Chemistry International Conference (PACCON2016)
    • Place of Presentation
      Bangkok, Thailand
    • Year and Date
      2016-02-09
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum chemistry with density matrix renormalization group2016

    • Author(s)
      T. Yanai
    • Organizer
      The 75th Okazaki Conference Tensor Network States: Algorithms and Applications,
    • Place of Presentation
      Okazaki, Aichi, Japan
    • Year and Date
      2016-01-11
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Advanced multireference theory based on density matrix renormalization group: theory and applications2015

    • Author(s)
      T. Yanai
    • Organizer
      ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex System
    • Place of Presentation
      Tarragona, Spain
    • Year and Date
      2015-11-25
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Advanced multireference theory using ab initio density matrix renormalization group2015

    • Author(s)
      T. Yanai
    • Organizer
      The 6th Japan-Czech-Slovak Symposium for Theoretical and Computational Chemistry,
    • Place of Presentation
      Bratislava, Slovakia
    • Year and Date
      2015-10-11
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Advanced multireference theory based on density matrix renormalization group2015

    • Author(s)
      T. Yanai
    • Organizer
      Recent Advances in Electronic Structure Theory
    • Place of Presentation
      Nanjing, China
    • Year and Date
      2015-06-03
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab initio quantum chemistry using density matrix renormalization group2015

    • Author(s)
      柳井 毅
    • Organizer
      International Workshop on New Frontier of Numerical Methods for Many-Body Correlations - Methodologies and Algorithms for Fermion Many-Body Problems
    • Place of Presentation
      東京都文京区、東京大学
    • Year and Date
      2015-02-20
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Ab initio quantum chemistry with density matrix renormalization group2014

    • Author(s)
      柳井 毅
    • Organizer
      Tensor Network Algorithms in Materials Science
    • Place of Presentation
      Advanced Institute for Computational Science, Kobe, Hyogo
    • Year and Date
      2014-10-21
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 密度行列繰り込み群を基盤とする多参照電子状態理論の開発と応用2014

    • Author(s)
      柳井 毅
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島県東広島市、広島大学
    • Year and Date
      2014-09-22
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 密度行列繰り込み群を用いた光合成マンガンクラスタの電子状態計算2014

    • Author(s)
      柳井 毅
    • Organizer
      平成26年度前期物性研短期研究会 -真空紫外・軟X線放射光物性研究のパラダイムシフトに向けて-
    • Place of Presentation
      千葉県柏市、東大物性研
    • Year and Date
      2014-09-20
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 多配置電子状態理論を用いた光合成マンガンクラスタおよび人工金属錯体水分解反応の研究2014

    • Author(s)
      倉重佑輝、柳井毅
    • Organizer
      異分野融合による新材料開発のための計算科学ー光合成マンガンクラスタ-の理論計算ー
    • Place of Presentation
      兵庫県神戸市、神戸理研AICS
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 光合成系IIマンガンクラスタの電子構造に関する理論的研究2013

    • Author(s)
      倉重佑輝、柳井毅
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都府京都市、京都テルサ
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 多核金属酵素・触媒の電子状態計算~光合成水分解反応を中心に~2013

    • Author(s)
      倉重佑輝、柳井毅
    • Organizer
      TCCI 第3回実験化学との交流シンポジウム
    • Place of Presentation
      京都府京都市、京都大学福井謙一記念研究センター
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Some new approaches to electron correlation: orbital optimization; Mn4CaO5; DMRG-MRCI2013

    • Author(s)
      T. Yanai
    • Organizer
      New Frontiers in Electron Correlation
    • Place of Presentation
      Telluride, CO, USA
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Entangled quantum electronic wavefunctions of biological systems: Density matrix renormalization group approach2013

    • Author(s)
      T. Yanai
    • Organizer
      246th ACS National Meeting & Exposition
    • Place of Presentation
      Indianapolis, IN, USA
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Quantum chemistry with density matrix renormalization group: Theory and applications to π-conjugated systems2013

    • Author(s)
      T. Yanai
    • Organizer
      ECAM conference: Structure-property relationships of molecular precursors to organic electronics
    • Place of Presentation
      Lausanne, Switzerland
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Remarks] 人工光合成の実現に向けた酸素発生触媒の開発に成功

    • URL

      https://www.ims.ac.jp/news/2016/02/12_3396.html

    • Related Report
      2015 Annual Research Report
  • [Remarks] プレスリリース:脂肪酸が生体内で不飽和化される化学反応を理論解明

    • URL

      https://www.ims.ac.jp/news/2014/11/17_3047.html

    • Related Report
      2014 Annual Research Report
  • [Remarks] プレスリリース:パラジウム化合物が溶液中でベンゼンをとらえる仕組みを解明

    • URL

      https://www.ims.ac.jp/news/2015/02/02_3092.html

    • Related Report
      2014 Annual Research Report
  • [Remarks] プレスリリース:光合成酸素発生反応の電子の振舞を量子アルゴリズムにより解明

    • URL

      http://www.ims.ac.jp/news/2013/06/post-14.html

    • Related Report
      2013 Annual Research Report

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Published: 2013-05-21   Modified: 2022-02-01  

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