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Combination of First Principle Electronic Structure Theory and Many Electron Theory

Research Project

Project/Area Number 14540352
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 物性一般(含基礎論)
Research InstitutionThe University of Tokyo

Principal Investigator

FUJIWARA Takeo  The University of Tokyo, School of Engineering, Professor, 大学院・工学系研究科, 教授 (90011113)

Co-Investigator(Kenkyū-buntansha) YAMAMOTO Susumu  The University of Tokyo, School of Engineering, Research Associate, 大学院・工学系研究科, 助手 (30262041)
HOSHI Takeo  The University of Tokyo, School of Engineering, Research Associate, 大学院・工学系研究科, 助手 (80272384)
Project Period (FY) 2002 – 2004
Project Status Completed (Fiscal Year 2004)
Budget Amount *help
¥3,600,000 (Direct Cost: ¥3,600,000)
Fiscal Year 2004: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2003: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2002: ¥2,000,000 (Direct Cost: ¥2,000,000)
KeywordsLDA+U Method / GW Approximation / DMFT+LDA / Coulomb interaction / density fluctuation / Metal- Insulator Transition / LaMnO_3 / Parallel computation / 動的平均場近似 / 逐次摂動近似 / 金属絶縁体転移 / 電子間クーロン相互作用 / 動的遮蔽 / 軌道縮重 / GW法 / 逐次摂動公式 / クローン相互作用 / Ni系層状化合物 / 軌道縮退
Research Abstract

We have investigated the following topics in order to combine the first principle electronic structure theory and the many electron theory.
(1)Development of LDA+U method and its applications : This method includes, within the framework of the density functional theory, the effects of large fluctuation of charge and spin densities due to electron-electron interactions. We studied the electronic structure of La_<1-x>SrxNiO_4. We concluded that this system could not be treated by LDA or LDA+U and now is being investigated by the method of rigorous diagonalization of the many-body Hamiltonian.
(2)Development of the GW Approximation and its applications : GW approximation is the lowest order treatment of many electron perturbation theory. We developed the off-set method, the generalized product basis method, and the parallelization of program code. The method is applied to HfO and A-type antiferromagnetic LaMnO_3. Up to now, A-type antiferromagnetic LaMnO_3 is actually too large for the GW approximation. We developed the parallel code by using OpenMT. The resultant spectrum, band gap and magnetic moment show a good agreement with experimental ones. We also calculated the electron-electron interaction for both on-site and off-site on Mn atoms as a function of excitation energy.
(3)DMFT+LDA : DMFT (Dynamical Mean Field Theory) is the many electron theory and has been developed in order to discuss the metal-insulator transition. This theory shows the coherent dynamics due to charge and spin fluctuation near M-I transition. We combine the DMFT with the LDA with a help of the Iterative Perturbation Theory in multi-orbital case and discussed the critical values of U/W (the ratio of Coulomb interaction and band width) for the M-I transition. Also the IPT framework is generalized to the case of s, p and d bands. This is very promising method because, at the present stage, the application of the Monte Calro method to general Hamiltonian an that of the LDA is not fully established.

Report

(4 results)
  • 2004 Annual Research Report   Final Research Report Summary
  • 2003 Annual Research Report
  • 2002 Annual Research Report
  • Research Products

    (32 results)

All 2005 2004 2003 2002 Other

All Journal Article (18 results) Book (1 results) Publications (13 results)

  • [Journal Article] Orbital Nature of Ferromagnetic Magnons in Manganites2005

    • Author(s)
      Y.Endoh, H.Hiraka, Y.Tomioka, Y.Tokura, N.Nagaosa, T.Fujiwara
    • Journal Title

      Physical Review Letters 94

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Orbital Nature of Ferromagnetic Magnons in Manganites2005

    • Author(s)
      Y.Endoh, H.Hiraka, Y.Tomioka, Y.Tokura, N.Nagaosa, T.Fujiwara
    • Journal Title

      Phys.Rev.Lett. 94

      Pages: 17206-17206

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Large scale electronic structure calculations-Fracture and surface reconstruction on Silicon2005

    • Author(s)
      T.Fujiwara, T.Hoshi, R.Takayama, Y.Iguchi
    • Journal Title

      Proceedings of ICCP6 and CCP2003 (印刷中)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Electronic structure around As antisite near (110) surface of GaAs2005

    • Author(s)
      Y.Iguchi, T.Fujiwara, A.Hida, K.Maeda
    • Journal Title

      Phys.Rev.B. (印刷中)(to be published)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Orbital Nature of Ferromagnetic Magnons in Manganite2005

    • Author(s)
      Y.Endoh, H.Hiraka, Y.Tomioka, Y.Tokura, N.Nagaosa, T.Fujiwara
    • Journal Title

      Phys.Rev.Lett. 94巻1号

      Pages: 17206-17206

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Strecture Theory2004

    • Author(s)
      R.Takayama, T.Hoshi, T.Fujiwara
    • Journal Title

      J.Phys.Soc.Jpn. 73巻6号

      Pages: 1519-1524

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Ab initio studies on chemical bonding in Cd- and Zn- quasicrystals2004

    • Author(s)
      Y.Ishii, T.Fujiwara
    • Journal Title

      J.Non-crystalline Solids 334巻

      Pages: 336-341

    • Related Report
      2004 Annual Research Report
  • [Journal Article] 第一原理計算における動的平均場近似法の展開と応用2004

    • Author(s)
      藤原毅夫
    • Journal Title

      固体物理 39巻11月号

      Pages: 722-730

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Electronic structure and dielectric properties of cubic zirconia2003

    • Author(s)
      S.Kobayashi, A.Yamasaki, T.Fujiwara
    • Journal Title

      Japanese Journal of Applied Physics 42

      Pages: 6946-6950

    • NAID

      10012564259

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands2003

    • Author(s)
      T.Fujiwara, S.Yamamoto, Y.Ishii
    • Journal Title

      Journal of Physical Society of Japan 72

      Pages: 777-780

    • NAID

      110001954437

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Electronic Structure of transition metal Fe, Ni and Cu in the GW approximation2003

    • Author(s)
      A.Yamasaki, T.Fujiwara
    • Journal Title

      Journal of Physical Society of Japan 72

      Pages: 607-610

    • NAID

      110001974267

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Electronic structure and dielectric properties of cubic zirconia2003

    • Author(s)
      S.Kobayashi, A.Yamasaki, T.Fujiwara
    • Journal Title

      Jpn.J.Appl.Phys.42 No.11

      Pages: 6946-6950

    • NAID

      10012564259

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands2003

    • Author(s)
      T.Fujiwara, S.Yamamoto, Y.Ishii
    • Journal Title

      J.Phys.Soc.Jpn vol.72

      Pages: 777-780

    • NAID

      110001954437

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Electronic Structure of transition metal Fe,Ni and Cu in the GW approximation2003

    • Author(s)
      A.Yamasaki, T.Fujiwara
    • Journal Title

      J.Phys.Soc.Jpn vol.72

      Pages: 607-610

    • NAID

      110001974267

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Charge and spin order in RNiO_3 (R=Nd, Y) by LSDA+U method2002

    • Author(s)
      S.Yamamoto, T.Fujiwara
    • Journal Title

      Journal of Physical Society of Japan 71

      Pages: 1226-1229

    • NAID

      110001971706

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Electronic Structure of oxides MO (M=Mg, Ca, Ti, V) in the GW approximation2002

    • Author(s)
      A.Yamasaki, T.Fujiwara
    • Journal Title

      Physical Review B 66

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Charge and spin order in RNiO_3 (R=Nd,Y) by LSDA+U method2002

    • Author(s)
      S.Yamamoto, T.Fujiwara
    • Journal Title

      J.Phys.Soc.Jpn vol.71

      Pages: 1226-1229

    • NAID

      110001971706

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Electronic Structure of oxides MO (M=Mg,Ca,Ti,V) in the GW approximation2002

    • Author(s)
      A.Yamasaki, T.Fujiwara
    • Journal Title

      Phys.Rev.B 66

      Pages: 245108-245108

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Book] Fromtiers on Physics(Theory for large scale electronic structure calculations-Fracture and surface reconstruction on Silicon)2005

    • Author(s)
      T.Fujiwara, T.Hoshi, R.Takayama
    • Publisher
      Imperial College Press(印刷中)
    • Related Report
      2004 Annual Research Report
  • [Publications] Atsushi Yamasaki, Takeo Fujiwara: "Electronic Structure of transition metal Fe, Ni and Cu in the GW approximation"Journal of Physical Society of Japan. vol.72,No.3. 607-610 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Takeo Fujiwara, Susumu Yamamoto, Yasushi Ishii: "Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands"Journal of Physical Society of Japan. vol.72,No.4. 777-780 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Kobayashi, A.Yamasaki, T.Fujiwara: "Electronic structure and dielectric properties of cubic zirconia"Jpn.J.Appl.Phys. vol.42,No.11. 6946-6950 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Takeo Hoshi, Takeo Fujiwara: "Large-scale electronic structure theory and surface formation process in nano-scale fracture of silicon"Journal of Physical Society of Japan. vol.72,No.10. 2429-2432 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Geshi, T.Hoshi, T.Fujiwara: "Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation"Journal of Physical Society of Japan. vol.72,No.11. 2880-2885 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] R.Takayama, T.Hoshi, T.Fujiwara: "Kryrov subspace method for molecular dynamic simulation besed on large-scale electronic structure theory"Journal of Physical Society of Japan. vol.73. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Tanaka, T.Fujiwara: ""Electronic structure in aperiodic systems", in "Structure and Properties of Aperiodic Materials", Eds.Y.Kawazoe and Y.Waseda"Springer Verlag. 62 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Yamamoto, T.Fujiwara: "Charge and spin order in RNiO$_3$(R=Nd, Y) by LSDA+U method"J.Phys.Soc.Jpn.. Vol.71. 1226-1229 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] S.Yamamoto, T.Fujiwara: "Symmetry consideration and $e_g$ bands in NdNiO$_3$ and YNiO$ 3$"J.Phys.Chem.Solids. Vol.63. 1347-1351 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Atsushui Yamasaki, Takeo Fujiwara: "Electronic Structure of oxides MO (M=Mg, Ca, Ti, V) in the $GW$ approximation"Physical Review B. Vol.66. 245108 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Takeo Hoshi, Takeo Fujiwara: "An order-N quantum theory for electronic structures and its application to dynamical brittle fractures"Transactions of Material Research Society of Japan. Vol.27. 301 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Atsushui Yamasaki, Takeo Fujiwara: "Electronic Structure of transition metal Fe, Ni and Cu in the GW approximation"J.Phys.Soc.Jpn.. Vol.72 No.3. (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] Takeo Fujiwara, Susumu Yamamoto, Yasushi Ishii: "Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands"J.Phys.Soc.Jpn.. Vol.72 No.4. (2003)

    • Related Report
      2002 Annual Research Report

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Published: 2002-04-01   Modified: 2016-04-21  

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