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Development of new methods of first-principles calculation

Research Project

Project/Area Number 17064003
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionThe University of Tokyo

Principal Investigator

TSUNEYUKI Shinji  The University of Tokyo, 大学院・理学系研究科, 教授 (90197749)

Co-Investigator(Kenkyū-buntansha) MAEZONO Ryo  北陸先端科学技術大学院大学, 情報科学研究科, 講師 (40354146)
KUSAKABE Koichi  大阪大学, 大学院・基礎工学研究科, 准教授 (10262164)
Project Period (FY) 2005 – 2008
Project Status Completed (Fiscal Year 2008)
Budget Amount *help
¥8,700,000 (Direct Cost: ¥8,700,000)
Fiscal Year 2008: ¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 2007: ¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 2006: ¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 2005: ¥1,800,000 (Direct Cost: ¥1,800,000)
Keywords第一原理計算 / 密度汎関数理論 / 電子相関 / 多体問題 / 局所密度近似 / 密度汎関数 / 電子状態計算 / 密度汎関数法 / 波動関数理論 / 量子モンテカルロ法 / 有効多電子理論 / Beyond LDA
Research Abstract

Three research projects in A01 group aim at developing new first-principles electronic structure calculation methods with much more precision and reliability than conventional methods based on density functional theory (DFT) and local-density approximation (LDA). To this end, in this project for research coordination, we encouraged collaboration and an exchange of information among the three research projects, which are widely spread but closely related with each other, and also promoted cooperation with research projects in A02 and A03 groups.

Report

(5 results)
  • 2008 Annual Research Report   Final Research Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • Research Products

    (7 results)

All 2009 Other

All Journal Article (2 results) (of which Peer Reviewed: 2 results) Book (2 results) Remarks (3 results)

  • [Journal Article] A quadratic formof the Coulomb operator and an optimization scheme for the extended Kohn-Sham models2009

    • Author(s)
      K. Kusakabe
    • Journal Title

      J. Phys. Cond. Matt. Vol.21

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] A quadratic formof the Coulomb operator and an optimization scheme for the extended Kohn-Sham models2009

    • Author(s)
      K.Kusakabe
    • Journal Title

      Journal of Physics Condensed Matter 21

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Book] Journal of Physics Condensed Matter, Special issue, Proceedings of the 2nd International Conference on Quantum Simulators and Design2009

    • Author(s)
      H. Akai, S. Tsuneyuki (eds. )
    • Total Pages
      264
    • Publisher
      IOP Publishing
    • Related Report
      2008 Final Research Report
  • [Book] Journal of Physics Condensed Matter, Special issue, Proceedings of the 2nd International Conference on Quantum Simulators and Design (Tokyo, Japan 31 May-3 June 2008).2009

    • Author(s)
      H.Akai, S.Tsuneyuki (eds.)
    • Total Pages
      264
    • Publisher
      IOP Publishing
    • Related Report
      2008 Annual Research Report
  • [Remarks] A01班研究会ホームページ

    • URL

      http://white.phys.s.u-tokyo.ac.jp/beyondLDA/

    • Related Report
      2008 Final Research Report
  • [Remarks] 領域ホームページ

    • URL

      http://ann.phys.sci.osaka-u.ac.jp/tokutei/index.html

    • Related Report
      2008 Final Research Report
  • [Remarks]

    • URL

      http://bilbo.phys.s.u-tokyo.ac.jp/beyondLDA/

    • Related Report
      2007 Annual Research Report

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Published: 2005-04-01   Modified: 2018-03-28  

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