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Electronic Structure Calculation of Condensed Matters by the First Principle

Research Project

Project/Area Number 07640507
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 InstitutionUniversity of Tokyo

Principal Investigator

FUJIWARA Takeo  Department of Applied Physics, University of Tokyo, 工学系研究科, 教授 (90011113)

Co-Investigator(Kenkyū-buntansha) HOSHI Takeo  Department of Applied Physics, University of Tokyo, 工学部・工学系研究科, 教務職員 (80272384)
YAMAMOTO Susumu  Department of Applied Physics, University of Tokyo, 工学系研究科, 助手 (30262041)
Project Period (FY) 1995 – 1996
Project Status Completed (Fiscal Year 1996)
Budget Amount *help
¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 1996: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 1995: ¥1,400,000 (Direct Cost: ¥1,400,000)
KeywordsExtension of Density Functional Theory / Self-Interaction Correction / First Principle Molecular Dynamics / Quantum Monte Carlo Simulation / 第一原理電子構造計算 / 分子動力学 / オーダーN法 / GW 近似
Research Abstract

First principle electronic structure calculations is of great importance to investigate new condensed matters with exotic properties not known before. Research of our group aims to develop new powerful methods of the first principle electronic structure calculations and their applications to several materials.
Concrete research theme of our project is as follows :
(i)Developement of multiple-LMTO methods and the GW approximation with applications to transition metals.
(ii)LDA+U method and applications to Transition Metal Oxides, e.g.Mn and Ni perovskite compounds and discussed their magnetic structures.
(iii)Quantum Monte Carlo calculations in realistic condensed systems, e.g.dimer stabilization of water molecules and hydrogen bonds.
(iv)Developement of Order-N method in first principle molecular dynamics.
(v)Efficient simulation methods in first principle molecular dynamics for condensed systems, including complex liquids at elevated temperatures and with other extremum conditions. Applications may be forwarded to NaSn which shows and exotic transport property in the high temperature solid phase.
(vi)Anormalous electronic transport in quasicrystals.
For the electronic structure calculations in new materials, it is very essential to develope several methods and use them simultaniously, because any calculating method is not always useful for all interesting systems, due to its required computer memory size, cpu time.

Report

(3 results)
  • 1996 Annual Research Report   Final Research Report Summary
  • 1995 Annual Research Report
  • Research Products

    (32 results)

All Other

All Publications (32 results)

  • [Publications] T.Hoshi, M.Arai, T.Fujiwara: "Density functional molecular dynamics with real-space finite difference" Physical Review B. Vol.52,No.8,. R5459-62 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Kobayashi, M.Arai and T.Fujiwara: "Role of Canonical Orbital of Self-Interaction Corrected Local Spin Density Approximation in Doped System" Physical Review B. Vol.52,no.19,. 13718-21 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Fujiwara, T.Mitsui and S.Yamamoto: "Scaling properties of wave functions and trasport coefficients in quasicrystals" Physical Review B. Vol.53,no.6,. R2910-2913 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Kobayashi and T.Fujiwara: "Multiple LMTO Method and Down-Folding" Phys.Rev.B. Vol.55,no12,. 7445-53 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Fujiwara and T.Hoshi: "Optimized Ultrasoft Pseudopotentials" J.Phys.Soc.Jpn,. Vol.66,no.6,. 1723-29 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hoshi and T.Fujiwara: "Fully-selfconsistent electronic-structure calculation using non-orthogonal localized orbitals within finite-difference real-space scheme and ultra-soft pseudopotential" J.Phys.Soc.Jpn.66},no.12,. 3710-13 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hoshi and T.Fujiwara: "Electronic Structure Calculations and Molecular Dynamics using Real-pace Method and Optimized ultra-soft pseudopotential" Frontiers in Materials Modelling and Design (Ed.B.Raj and V.Kumar, Springer),

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Fujiwara, M.Arai and Y.Ishii: "LSDA and Self-Interaction Correction in The strong Coulomb correlations and electronic structure calculations:beyond Local Density Approximation" Ed.by V.I.Anisimov, (Gordon and Breach Science Publishers),

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] M.Arai and T.Fujiwara: "Electronic Structures of Transition-Metal mono-Oxides in the Self-Interaction Corrected Local Spin Density Approximation" Physical Review B. Vol.51, No.3. 1477-89 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Yamamoto and T.Fujiwara: "Electronic transport of 2-D Penrose lattice with random phason strain" Physical Review B. Vol.51, No.14. 8841-8847 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] M.Mikami and T.Fujiwara: "Transferability of Norm-Conserving Pseudopotential : Jellium Model Test" Journal of Physical Society of Japan. Vol.64, No.5. 1629-43 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hoshi, M.Arai, T.Fujiwara: "Density functional molecular dynamics with real-space finite difference" Physical Review B. Vol.52, No.8. R5459-62 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Fujiwara, T.Mitsui, S.Yamamoto and G.Trambly de Laissardiere: "Electronic Band Structure Properties in Quasicrytstals in Quasicrystals and Approximants" Proc.of the 5th Int.Conf.on Quasicrystals (Avignon, 22-26 May 1995) edited by C.Janot and R.Mosseri. 393-400

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Kobayashi, M.Arai and T.Fujiwara: "Role of Canonical Orbital of Self-Interaction Corrected Local Spin Density Approximation in Doped System" Physical Review B. Vol.52, no.19. 13718-21 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Fujiwara, T.Mitsui and S.Yamamoto: "Scaling properties of wave functions and transport coefficients in quasicrystals" Physical Review B. Vol.53, no.6. R2910-2913 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Kobayashi and T.Fujiwara: "Multiple LMTO Method and Down-Folding" Phys.Rev.B. Vol.55, no12. 7445-53 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Fujiwara and T.Hoshi: "Optimized Ultrasoft Pseudopotentials" J.Phys.Soc.Jpn. vol.66, no.6. 1723-29 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hoshi and T.Fujiwara: "Fully-selfconsistent electronic-structure calculation using non-orthogonal localized orbitals within finite-difference real-space scheme and ultra-soft pseudopotential" J.Phys.Soc.Jpn.vol.66, no.12. 3710-13 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hoshi and T.Fujiwara: Electronic Structure Calculations and Molecular Dynamics using Real-pace Method and Optimized ultra-soft pseudopotential Frontiers in Materials Modelling and Design. Ed.B.Raj and V.Kumar, Springer,

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Fujiwara, M.Arai and Y.Ishii: LSDA and Self-Interaction Correction in The strong Coulomb correlations and electronic structure calculations : beyond Local Density Approximation. Ed.by V.I.Anisimov (Gordon and Breach Science Publishers),

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] M.Arai and T.Fujiwara: "Electronic Structures of Transition-Metal mono-Oxides in the Self-Interaction Corrected Local Spin Density Approximation" Physical Review B. Vol.51,No.3,. 1477-89 (1995)

    • Related Report
      1996 Annual Research Report
  • [Publications] T.Hoshi,M.Arai,T.Fujiwara: "Density functional molecular dynamics with real-space finite difference" Physical Review B. Vol.52,No.8,. R5459-62 (1995)

    • Related Report
      1996 Annual Research Report
  • [Publications] S.Kobayashi,M.Arai and T.Fujiwara: "Role of Canonical Orbital of Self-Interaction Corrected Local Spin Density Approximation in Doped System" Physical Review B. Vol.52,No.19,. 13718-21 (1995)

    • Related Report
      1996 Annual Research Report
  • [Publications] T.Fujiwara,T.Mitsui and S.Yamamoto: "Scaling properties of wave functions and transport coefficients in quasicrystals" Physical Review B. Vol.53,No.6,. R2910-2913 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] S.Kobayashi and T.Fujiwara: "Multiple LMTO Method and Down-Folding" Physical Review B.

    • Related Report
      1996 Annual Research Report
  • [Publications] T.Fujiwara and T.Hoshi: "Optimized Ultrasoft Pseudopotentials" Journal of Physical Society of Japan.

    • Related Report
      1996 Annual Research Report
  • [Publications] T.Fujiwara T.Mitsui and S.Yamamoto: "“Scaling properties of wave functions and trans port coefficients in quasicrystals"" Phys.Rev.B53. (No.6). (1996)

    • Related Report
      1995 Annual Research Report
  • [Publications] S.Kobayashi.M.Arai and T.Fujiwara: "“Role of Canonical Orbital of Self-Interaction Corrected Local Spin Density Approximation in Doped System"" Phys.Rev.B52. (No.19). 13718-13721 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] T.Hoshi,M.Arai,and T.Fujiwara: "“Density functional molecular dynamics with real-space finite difference"" Phys.Rev.B52. (No.8). R5459-R5462 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] M.Mikami and T.Fujiwara: "“Transferability of Norm-Conserving Pseudopotential:Jellium Model Test"" J.Phys.Soc.Jpn 64. (No.5). 1629-1943 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] S.Yamamoto and T.Fujiwara: "“Electronic transport of 2-D Penrose lattice with random phason strain"" Phys.Rev.B51. (No.14). 8841-8847 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] M.Arai and T.Fujiwara: "“Electronic Structures of Transition-Metal mono-Oxides in the Self-Interaction Corrected Local Spin Density Approximation"" Phys.Rev.B51. (No.3). 1477-1489 (1995)

    • Related Report
      1995 Annual Research Report

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Published: 1995-04-01   Modified: 2016-04-21  

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