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2008 Fiscal Year Final Research Report

Development of new method of electromic structure calculation for correlated electronic systems

Research Project

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Project/Area Number 17064004
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) FUJIWARA Takeo  東京大学, 大学総合教育研究センター, 特任教授 (90011113)
IMADA Masatoshi  東京大学, 大学院・工学系研究科, 教授 (70143542)
SAKAI Osamu  独立行政法人 物質・材料研究機構, 量子ビームセンター, 特別研究員 (60005957)
TAKADA Yasutami  東京大学, 物性研究所, 教授 (00126103)
YOSHIMOTO Yoshihide  東京大学, 物性研究所, 助教授 (80332584)
Project Period (FY) 2005 – 2008
Keywords電子状態計算 / 第一原理計算 / 電子相関 / 多体問題 / 密度汎関数法 / 局所密度近似 / 波動関数理論
Research Abstract

電子ガス、原子・分子、格子模型のために開発されてきた多体電子状態計算手法を発展させ、組み合わせることにより、波動関数理論であるトランスコリレイティッド法、密度汎関数法と低エネルギーソルバーを組み合わせた三段階手法、多体摂動論に基づく手法、動的平均場理論に基づく手法など、固体の電子相関効果を精度よく取り入れることのできるいくつかの新しい第一原理計算手法を開発し、さまざまな物質に適用してそれらの有用性を実証した。

  • Research Products

    (28 results)

All 2009 2008 2007 2006 2005

All Journal Article (20 results) (of which Peer Reviewed: 19 results) Presentation (8 results)

  • [Journal Article] Unified Model for Superconductivity in Graphite Intercalation Compounds : Prediction of Optimum Tc and Suggestion for its Realization2009

    • Author(s)
      Y. Takada
    • Journal Title

      J. Phys. Soc. Jpn. 78

      Pages: 013703-1-4

    • Peer Reviewed
  • [Journal Article] New General Scheme for Improving Accuracy in Implementing Self-Consistent Iterative Calculations : Illustration in the STLS Theory2009

    • Author(s)
      K. Yoshizawa and Y. Takada
    • Journal Title

      J. Phys. Condens. Matter 21

      Pages: 064204-1-5

    • Peer Reviewed
  • [Journal Article] Soft Hubbard Gaps in Disordered Itinerant Models with Short-Range Interaction2009

    • Author(s)
      H. Shinaoka and M. imada
    • Journal Title

      Phys. Rev. Lett. 102

      Pages: 016404(1-4)

    • Peer Reviewed
  • [Journal Article] Transcorrelated Method : Another Possible Way towards Electronic Structure Calculation of Solids2008

    • Author(s)
      S. Tsuneyuki
    • Journal Title

      Prog. Theo. Phys. Suppl. 176

      Pages: 134-142

    • Peer Reviewed
  • [Journal Article] Optical absorption study by ab initio downfolding approach : Application to GaAs2008

    • Author(s)
      K. Nakamura, Y. Yoshimoto, R. Arita, S. Tsuneyuki and M. Imada
    • Journal Title

      Phys. Rev. B77

      Pages: 195126 (1-15)

    • Peer Reviewed
  • [Journal Article] Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization2008

    • Author(s)
      D. Tahara and M. Imada
    • Journal Title

      J. Phys. Soc. Jpn. 77

      Pages: 114701 (1-15)

    • Peer Reviewed
  • [Journal Article] Ab initio Derivation of Low-Energy Model for Iron-Based Superconductors LaFeAsO and LaFePO2008

    • Author(s)
      K. Nakamura, Y. Yoshimoto, R. Arita, S. Tsuneyuki and M. Imada
    • Journal Title

      J. Phys. Soc. Jpn. 77

      Pages: 093711 (1-4)

    • Peer Reviewed
  • [Journal Article] GW approximation with LSDA+U method and applications to NiO, MnO, and V_2O_32008

    • Author(s)
      S. Kobayashi, Y. Nohara, S. Yamamoto and T. Fujiwara
    • Journal Title

      Phys. Rev. B78

      Pages: 155112-1-11

  • [Journal Article] Electronic structure and effects of dynamical electron correlation in ferromagnetic bcc Fe, fcc Ni, and antiferromagnetic NiO2008

    • Author(s)
      O. Miura and T. Fujiwara
    • Journal Title

      Phys. Rev. B77

      Pages: 195124-1-12

    • Peer Reviewed
  • [Journal Article] Theory on Crystal-Field Excitation of Paramagnetic Pr-Ion Systems with Degenerate Ground Levels and Multipolar Exchange Interactions : Origin of Two Spectral Components with Large and Small Dispersions2008

    • Author(s)
      O. Sakai, H. Suzuki and H. Kitazawa
    • Journal Title

      J. Phys. Soc. Jpn. 77

      Pages: 124714 (1-10)

    • Peer Reviewed
  • [Journal Article] Gaussian-Basis Monte Carlo Method for Numerical Study on Ground States of Itinerant and Strongly Correlated Electron Systems2007

    • Author(s)
      T. Aimi and M. Imada
    • Journal Title

      J. Phys. Soc. Jpn. 76

      Pages: 084709 (1-22)

    • Peer Reviewed
  • [Journal Article] Applications of path-integral renormalization group method combined with density functional theory2007

    • Author(s)
      Y. Imai, Y. Otsuka and M. Imada
    • Journal Title

      J. Phys. Condens. Matter 19

      Pages: 365230 (1-8)

    • Peer Reviewed
  • [Journal Article] Two-stage formation model and helicity of gold nanowires2007

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

      Phys. Rev. Lett. 99

      Pages: 125507 (1-4)

    • Peer Reviewed
  • [Journal Article] Band calculation for Ce-pnictides on the basis of dynamical mean field theory2007

    • Author(s)
      Osamu Sakai an d Yukihiro Shimizu
    • Journal Title

      J. Phys. Soc. Jpn. 76 No.4

      Pages: 044707 (13)

    • Peer Reviewed
  • [Journal Article] Magnetic form factor of elastic neutron scattering expected for octupolar phases in Cel-xLaB6 and NpO22007

    • Author(s)
      Ryousuke Shiina, Osamu Sakai and Hiroyuki Shiba
    • Journal Title

      J. Phys. Soc. Jpn. 76 No.9

      Pages: 094702 (11)

    • Peer Reviewed
  • [Journal Article] Including nonlocality in the exchange -correlation kernel from time-dependent current density functional theory : Application to the stopping power of electron liquids2007

    • Author(s)
      V. U. Nazarov, J. M. Pitarke, Y. Takada, G. Vignale, and Y.-C. Chang
    • Journal Title

      Physcal Review B76

      Pages: 205103-1-6

    • Peer Reviewed
  • [Journal Article] Electronic Structure Calculations of Solids with a Similarity-Transformed Hamiltonian2006

    • Author(s)
      R. Sakuma and S. Tsuneyuki
    • Journal Title

      J. Phys. Soc. Jpn. 75

      Pages: 103705 (1-4)

    • Peer Reviewed
  • [Journal Article] First-principles calculation of effective onsite Coulomb interactions of 3d transition metals : Constrained local density functional approach with maximally localized Wannier functions2006

    • Author(s)
      K. Nakamura, R. Arita, Y. Yoshimoto and S. Tsuneyuki
    • Journal Title

      Phys. Rev. B74

      Pages: 235113

    • Peer Reviewed
  • [Journal Article] Electronic structure of A-type anti -feromagnetic LaMnO_3 and the effects of charge polarization2006

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

      Phys. Rev. B74

      Pages: 064417

    • Peer Reviewed
  • [Journal Article] Ground State Properties and Optical Conductivity of the Transition Metal Oxide Sr2VO42006

    • Author(s)
      Y. Imai and M. Imada
    • Journal Title

      J. Phys. Soc. Jpn. 75

      Pages: 094713 (1-17)

    • Peer Reviewed
  • [Presentation] Transcorrelated method applied to solids : numerical assessment of the SCF effect2009

    • Author(s)
      K. Sodeyama, R. Sakuma, S. Tsuneyuki
    • Organizer
      APS March Meeting
    • Place of Presentation
      Pennsylvania, Pittsburgh
    • Year and Date
      20090316-20
  • [Presentation] GWA method with LSDA+U (U+GWA) and applications to transition metal oxide2009

    • Author(s)
      T. Fujiwara
    • Organizer
      Max-Planck Institute for Solid State Physics ,Solid State Lecture
    • Place of Presentation
      Stuttgart, Germany
    • Year and Date
      2009-01-09
  • [Presentation] Transcorrelated method applied to covalent and ionic solids :tatal energy and band structure calculation2008

    • Author(s)
      K. Sodeyama, S. Tsuneyuki, R. Sakuma
    • Organizer
      APS March Meeting
    • Place of Presentation
      Louisiana, New Orleans
    • Year and Date
      20080310-14
  • [Presentation] Bandstructure calculations using the Transcorrelated metheod2007

    • Author(s)
      R. Sakuma, K. Sodeyama, S. Tsuneyuki
    • Organizer
      2007 APS March Meeting
    • Place of Presentation
      Denver, Colorado
    • Year and Date
      20070305-09
  • [Presentation] A New Variational Approach to Strogly Correlated Electrons : from 1D Hubbard Model to the First-Principles Hamiltonian2007

    • Author(s)
      S. Tsuneyuki
    • Organizer
      YKIS2007 "Interaction and Nanostructural Effects in Low-Dimensional Systems", Symposium
    • Place of Presentation
      Kyoto, Japan
    • Year and Date
      2007-11-23
  • [Presentation] Transcorrelated method : Use of a Similarity Transformed Hamiltonian in Electronic Structure Calculations2006

    • Author(s)
      R. Sakuma, K. Sodeyama, S. Tsuneyuki
    • Organizer
      International Conference on Quantum Simulators and Design
    • Place of Presentation
      Hiroshima, Japan
    • Year and Date
      20061203-06
  • [Presentation] Transcorrelated method : A new first-principles theory for solids2005

    • Author(s)
      S. Tsuneyuki
    • Organizer
      PACIFICHEM 2005
    • Place of Presentation
      Honolulu, Hawaii
    • Year and Date
      20051215-20
  • [Presentation] Electronic Structure of LaMnO3 by GW Approximation and the electron-electron interaction2005

    • Author(s)
      T. Fujiwara
    • Organizer
      Telluride Workshop on Physics of Novel Oxides
    • Place of Presentation
      Colorado, USA
    • Year and Date
      2005-08-01

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Published: 2010-06-10   Modified: 2016-04-21  

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