Novel Theory of Effective Many-Electron Systems based on the Density Functional Theory

2008 Fiscal Year Final Research Report

• Project/Area Number: 17064006
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Kansai University (2007-2008); Osaka University (2005-2006)
• Principal Investigator: SUZUKI Naoshi Kansai University, システム理工学部, 教授 (40029559)
• Co-Investigator(Kenkyū-buntansha): KUSAKABE Koichi 大阪大学, 大学院・基礎工学研究科, 准教授 (10262164) ; HIGUCHI Masahiko 信州大学, 理学部, 准教授 (10292202) ; HIGUCHI Katsuhiko 広島大学, 大学院・先端物質科学研究科, 准教授 (20325145)
• Project Period (FY): 2005 – 2008
• Keywords: 密度汎関数理論 / 局所密度近似 / 電子相関 / 強相関電子系 / 高温超伝導体 / 有効多電子理論 / 拡張された制限つき探索理論 / 対密度汎関数理論

Research Abstract

有効多電子系を定義する草部による多配置参照密度汎関数法に基づき、揺らぎ参照法による有効二体相互作用決定例を与え、さらに、参照系を必要としない密度汎関数変分理論を、モデル空間理論の形成により実現した。また、樋口(雅)・樋口(克)による「拡張された制限つき探索理論」に基づいて、電子相関をあらわに描写する有効理論「対密度汎関数理論」を構築するとともに、数値計算により、その有効性も実証した。

Research Products

• [Journal Article] A quadratic form of the Coulomb operator and an optimization scheme for the extended Kohn-Sham models (2009)
  • Author(s): K. Kusakabe
  • Journal Title: J. Phys.:Condens. Matter 21 Pages: 064212-1-4
  • Peer Reviewed
• [Journal Article] Kinetic energy contribution to the exchange-correlation energy functional of the extended-constrained search theory (2009)
  • Author(s): K. Higuchi and M. Higuchi
  • Journal Title: Phys. Rev. A 79 Pages: 022113-1-8
  • Peer Reviewed
• [Journal Article] Theoretical evidences on enhanced superconducting transition temperature of CaSi2 in a high-pressure AlB2 phase (2008)
  • Author(s): A. Nakanishi, T. Ishikawa, H. Nagara, and K. Kusakabe
  • Journal Title: J. Phys. Soc. Jpn 77 Pages: 104712-1-5
  • Peer Reviewed
• [Journal Article] A pair density functional theory utilizing the noninteracting reference system : an effective initial theory (2008)
  • Author(s): M. Higuchi and K. Higuchi
  • Journal Title: Phys. Rev. B 78 Pages: 125101-1-7
  • Peer Reviewed
• [Journal Article] Determination of the Mott insulating transition by the multi-reference density functional theory (2007)
  • Author(s): K. Kusakabe
  • Journal Title: J. Phys.: Condens. Matter 19 Pages: 365229-1-4
  • Peer Reviewed
• [Journal Article] A self-consistent first-principles calculation scheme for correlated electron systems (2007)
  • Author(s): K. Kusakabe, N. Suzuki, S. Yamanaka, and K. Yamaguchi
  • Journal Title: J. Phys.: Condens. Matter 19 Pages: 445009-1-18
  • Peer Reviewed
• [Journal Article] Evaluation of the vorticity expansion approximation of the CDFT by means of Levy's asymptotic bound (2007)
  • Author(s): M. Higuchi and K. Higuchi
  • Journal Title: Phys. Rev. B 75 Pages: 195114-1-6
  • Peer Reviewed
• [Journal Article] Pair density functional theory by means of the correlated wave function (2007)
  • Author(s): M. Higuchi and K. Higuchi
  • Journal Title: Phys. Rev. A 75 Pages: 042510-1-4
  • Peer Reviewed
• [Journal Article] A first-principles calculational method for the magnetic impurity problem based on a density-matrix functional theory (2006)
  • Author(s): K. Kusakabe, M. Takahashi, and N. Suzuki
  • Journal Title: Physica B 378-380 Pages: 271-272
  • Peer Reviewed
• [Journal Article] Vorticity expansion approximation of the exchange and correlation energy functionals in current-density functional theory (2006)
  • Author(s): K. Higuchi and M. Higuchi
  • Journal Title: Phys. Rev. B 74 Pages: 195122-1-8
  • Peer Reviewed
• [Presentation] Computational scheme for calculating the pair density (2009)
  • Author(s): Masahiko Higuchi
  • Organizer: The second International Symposium and Workshop on Correlated Electrons in Matter
  • Place of Presentation: Gatlinburg, USA
  • Year and Date: 2009-03-31
• [Presentation] A series expansion of the Coulomb operator for optimization scheme of the multi-reference density functional theory (2009)
  • Author(s): Koichi Kusakabe
  • Organizer: 2009 APS March meeting
  • Place of Presentation: USA
  • Year and Date: 2009-03-19
• [Presentation] Computational pair density functional theory (2008)
  • Author(s): Masahiko Higuchi
  • Organizer: The 11th Asian Workshop on First-Principles Electronicv Structure Calculations
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2008-11-30
• [Presentation] Evaluation of the kinetic energy contribution to the exchange- correlation energy functional in the extended constrained-search theory : Application to the current density functional theory (2008)
  • Author(s): Katsuhiko Higuchi
  • Organizer: 25th international conference on Low Temperature Physics
  • Place of Presentation: Amsterdam, Netherland
  • Year and Date: 2008-08-08
• [Presentation] Determination of the Mott insulating transition by the multi-reference density functional theory (2007)
  • Author(s): Koichi Kusakabe
  • Organizer: International Conference on Strongly Correlated Electron Systems SCES'07
  • Place of Presentation: Houston, USA
  • Year and Date: 2007-05-18
• [Presentation] A multi-reference DFT calculation for correlated electron systems using the fluctuation-reference method (2006)
  • Author(s): Koichi Kusakabe
  • Organizer: International workshop on first-principles calculation of correlated electrons
  • Place of Presentation: Tokyo
  • Year and Date: 2006-12-01
• [Book] 「新しい密度汎関数法の基礎」,笠井秀明・赤井久純・吉田博編「計算機マテリアルデザイン入門」 (2005)
  • Author(s): 草部浩一
  • Total Pages: 191-216
  • Publisher: 大阪大学出版会
• [Book] 「相関電子系設計への指針」,笠井秀明・赤井久純・吉田博編「計算機マテリアルデザイン入門」 (2005)
  • Author(s): 草部浩一
  • Total Pages: 378-390
  • Publisher: 大阪大学出版会
• [Patent(Industrial Property Rights)] 電子状態計算法、電子状態計算装置、コンピュータプログラム、記録媒体 (2008)
  • Inventor(s): 草部浩一
  • Industrial Property Rights Holder: 大阪大学
  • Industrial Property Number: 特許特願2008-223813
  • Filing Date: 2008-09-01
• [Patent(Industrial Property Rights)] 電界効果トランジスタ (2008)
  • Inventor(s): 樋口克彦、福江直樹、樋口雅彦
  • Industrial Property Rights Holder: 広島大学、信州大学
  • Industrial Property Number: 特許特許第4214248
  • Acquisition Date: 2008-11-14
• [Patent(Industrial Property Rights)] 電流磁気効果を利用した超高速スイッチング素子 (2007)
  • Inventor(s): 樋口克彦、樋口雅彦
  • Industrial Property Rights Holder: 広島大学、信州大学
  • Industrial Property Number: 特許特願2006-212395
  • Filing Date: 2007-08-02
• [Patent(Industrial Property Rights)] Current amplifying element and current amplification method (2007)
  • Inventor(s): K. Higuchi and M. Higuchi
  • Industrial Property Rights Holder: Hiroshima University and Shinshu University
  • Industrial Property Number: PCT出願PCT/JP2007/065141
  • Filing Date: 2007-08-02
  • Overseas
• [Patent(Industrial Property Rights)] Electronic state calculation method, electronic state calculation device, computer program, and recording medium (2007)
  • Inventor(s): Koichi Kusakabe
  • Industrial Property Rights Holder: Osaka university
  • Industrial Property Number: PCT出願PCT/JP2007/054057
  • Filing Date: 2007-03-02
  • Overseas
• [Patent(Industrial Property Rights)] 電子状態計算法、電子状態計算装置、コンピュータプログラム、及び記録媒体 (2006)
  • Inventor(s): 草部浩一
  • Industrial Property Rights Holder: 大阪大学
  • Industrial Property Number: 特許特願2006-148978
  • Filing Date: 2006-05-29