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Developments of molecular theories for magnetic and optical response properties

Research Project

Project/Area Number 21750028
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionInstitute for Molecular Science

Principal Investigator

KURASHIGE Yuki  Institute for Molecular Science, 理論・計算分子科学研究領域, 助教 (30510242)

Project Period (FY) 2009 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2010: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2009: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Keywords電子状態 / 量子化学 / 電子状態理論 / 分子物性 / 光学応答 / 磁場応答 / 多配置電子状態
Research Abstract

In this project, an efficient method for response properties of large molecular systems and a novel theory to treat complex electronic-structures found in open-shell systems, excited states, and metal compounds, have been developed. The former make it possible to compute molecular properties of large-systems consisting of thousands atoms by a single computer, and the latter make it possible to solve complicated electronic-structures, which is often found in functional molecules. Using these new methods, we've investigated the spectrum of dyes used in a solar-cell system, which has not been detected by experiments because of the dark state character, and the magnetic properties of graphene molecules. It was found that the both systems have complicated electronic-structure and need to be treated by the theory developed in this project. By combining the other theory, it would be made possible to evaluate larger and more complex systems, which is expected to have variety of functional that we have ever seen before.

Report

(3 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • Research Products

    (27 results)

All 2011 2010 2009 Other

All Journal Article (12 results) (of which Peer Reviewed: 11 results) Presentation (14 results) Remarks (1 results)

  • [Journal Article] Tensor factrizations of local second-order Moller Plesset theory2011

    • Author(s)
      J.Yang, Y.Kurashige, F.R.Manby, G.K.-L.Chan
    • Journal Title

      The Journal of Chemical Physics 134

    • Related Report
      2010 Final Research Report
  • [Journal Article] Tensor factorizations of local second-order Moller-Plesset theory2011

    • Author(s)
      Jun Yang
    • Journal Title

      The Journal of Chemical Physics

      Volume: 134

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations2010

    • Author(s)
      W.Mizukami, Y.Kurashige, T.Yanai
    • Journal Title

      The Journal of Chemical Physics 133

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Efficient evaluation of the Coulomb force in Gaussian and finite-element Coulomb method2010

    • Author(s)
      Y.Kurashige, T.Nakajima, T.Sato, K.Hirao
    • Journal Title

      The Journal of Chemical Physics 132

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory2010

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

      The Journal of Chemical Physics 132

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Efficient evaluation of the Coulomb force in Gaussian and finite-element Coulomb method2010

    • Author(s)
      Yuki Kurashige
    • Journal Title

      The Journal of Chemical Physics

      Volume: 132

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations2010

    • Author(s)
      Wataru Mizukami
    • Journal Title

      The Journal of Chemical Physics

      Volume: 133

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory2010

    • Author(s)
      Takeshi Yanai
    • Journal Title

      The Journal of Chemical Physics 132

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio study of the excited singlet states of all-trans α, ω-diphenylpolyenes with one to seven polyene double bonds : Simulation of the spectral data within Franck.Condon approximation2009

    • Author(s)
      W.Mizukami, Y.Kurashige, M.Ehara, T.Yanai, T.Ito
    • Journal Title

      The Journal of Chemical Physics 131

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] High-performance ab initio density matrix renormalization group method : applicability to large-scale multireference problems for metal compounds2009

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

      The Journal of Chemical Physics 130

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] High-performance ab initio density matrix renormalization group method : applicability to large-scale multireference problems for metal compounds2009

    • Author(s)
      Yuki Kurashige
    • Journal Title

      The Journal of Chemical Physics 130

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio study of the excited singlet states of all-trans α, ω-diphenylpolyenes with one to seven polyene double bonds : Simulation of the spectral data within Franck-Condon approximation2009

    • Author(s)
      Wataru Mizukami
    • Journal Title

      The Journal of Chemical Physics 131

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Presentation] DMRG-CASPT2 theory : A multireference correlation theory utilizing the density matrix renormalization group2010

    • Author(s)
      Y.Kurashige
    • Organizer
      Pacifichem2010
    • Place of Presentation
      Honolulu, USA
    • Year and Date
      2010-12-15
    • Related Report
      2010 Final Research Report
  • [Presentation] DMRG-CASPT2 theory : A multireference correlation theory utilizing the density matrix renormalization group algorithm2010

    • Author(s)
      Yuki Kurashige
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      ホノルル(米国)
    • Year and Date
      2010-12-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] テンソル積分解を用いた局所電子相関理論の開発2010

    • Author(s)
      倉重佑輝
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-15
    • Related Report
      2010 Final Research Report
  • [Presentation] テンソル積分解を用いた局所電子相関理論の開発2010

    • Author(s)
      倉重佑輝
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学(大阪府)
    • Year and Date
      2010-09-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] Recent developments in multireference quantum chemistry2010

    • Author(s)
      Y.Kurashige
    • Organizer
      Theoretical Chemistry Informal Seminar
    • Place of Presentation
      Cambridge, UK
    • Year and Date
      2010-04-16
    • Related Report
      2010 Final Research Report
  • [Presentation] Recent developments in multireference quantum chemistry2010

    • Author(s)
      Yuki Kurashige
    • Organizer
      Theoretical Chemistry Informal Seminar
    • Place of Presentation
      University of Cambridge (United Kingdom)
    • Year and Date
      2010-04-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] Recent developments in multireference electronic-structure theory2010

    • Author(s)
      Y.Kurashige
    • Organizer
      Centre for Computational Chemistry Meeting
    • Place of Presentation
      Bristol, UK
    • Year and Date
      2010-02-08
    • Related Report
      2010 Final Research Report
  • [Presentation] Recent developments in multireference electronic-structure theory2010

    • Author(s)
      倉重佑輝
    • Organizer
      Centre for Computational Chemistry meeting
    • Place of Presentation
      ブリストル大学, 英国
    • Year and Date
      2010-02-08
    • Related Report
      2009 Annual Research Report
  • [Presentation] 金属含有化合物の高精度計算に向けたDMRG-SCF法の開発2009

    • Author(s)
      倉重佑輝
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-21
    • Related Report
      2010 Final Research Report
  • [Presentation] 金属含有化合物の高精度計算に向けたDMRG-SCF法の開発2009

    • Author(s)
      倉重佑輝
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学, 愛知県
    • Year and Date
      2009-09-21
    • Related Report
      2009 Annual Research Report
  • [Presentation] 多核金属系やπ共役系など擬縮重電子系に対する分子理論の展開2009

    • Author(s)
      倉重佑輝
    • Organizer
      特定領域「実在系の分子理論」研究交流会
    • Place of Presentation
      金沢
    • Year and Date
      2009-09-05
    • Related Report
      2010 Final Research Report
  • [Presentation] 多核金属系やπ共役系など擬縮重電子系に対する分子理論の展開2009

    • Author(s)
      倉重佑輝
    • Organizer
      特定領域「実在系の分子理論」研究交流会
    • Place of Presentation
      金沢文化ホール, 石川県
    • Year and Date
      2009-09-05
    • Related Report
      2009 Annual Research Report
  • [Presentation] Density matrix renormalization group algorithm for metal complex themistry2009

    • Author(s)
      倉重佑輝
    • Organizer
      238th ACS National Meeting
    • Place of Presentation
      Washington D.C., USA
    • Year and Date
      2009-08-16
    • Related Report
      2009 Annual Research Report
  • [Presentation] Density matrix renormalization group algorithm for metal complex chemistry2009

    • Author(s)
      Y.Kurashige
    • Organizer
      238th ACS National Meeting
    • Place of Presentation
      Washington, DC, USA
    • Related Report
      2010 Final Research Report
  • [Remarks] ホームページ等

    • URL

      http://qcl.ims.ac.jp/index.html

    • Related Report
      2010 Final Research Report

URL: 

Published: 2009-04-01   Modified: 2016-04-21  

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