Development of first-principles methods for strongly-correlated electron systems

2008 Fiscal Year Final Research Report

• Project/Area Number: 19019013
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: MIYAKE Takashi National Institute of Advanced Industrial Science and Technology, 計算科学研究部門, 主任研究員 (30332638)
• Co-Investigator(Renkei-kenkyūsha): ARYASETIAWAN Ferdi 独立行政法人産業技術総合研究所, 計算科学研究部門, 招聘研究員 (90356387)
• Project Period (FY): 2007 – 2008
• Keywords: 第一原理計算 / 電子相関

Research Abstract

電子相関 標準的な第一原理電子状態計算法である密度汎関数法が不得手とする電子相関の強い系に対応する計算法の開発を目的として研究を行った。多体グリーン関数理論に基づいたGW 近似のプログラムを並列化して単位胞に12原子含む遷移金属酸化物VO2へ適用した。また密度汎関数法から出発して最局在ワニエ関数と制限RPA法を組み合わせて有効模型を導出する方法を開発し、鉄砒素系超伝導体の母物質などへ適用した。

Research Products

• [Journal Article] Downfolded Self-Energy of Many-Electron Systems (2009)
  • Author(s): F. Aryasetiawan, J.M. Tomczak, T. Miyake and R. Sakuma
  • Journal Title: Phys. Rev. Lett. 102 Pages: 176402 (4 pages)
  • Peer Reviewed
• [Journal Article] Quasiparticle band structure of vanadium dioxide (2009)
  • Author(s): R. Sakuma, T. Miyake and F. Aryasetiawan
  • Journal Title: J. Phys. Condens. Matter 21 Pages: 064226 (4 pages)
  • Peer Reviewed
• [Journal Article] d- and f-orbital correlations in the REFeAsO compounds (2008)
  • Author(s): T. Miyake, L. Pourovskii, V. Vildosola, S. Biermann and A. Georges
  • Journal Title: J. Phys. Soc. Jpn. 77 Suppl. C Pages: 99-102
  • Peer Reviewed
• [Journal Article] First-principles Study of Correlation Effects in VO2 (2008)
  • Author(s): R. Sakuma, T. Miyake and F. Aryasetiawan
  • Journal Title: Phys. Rev. B78 Pages: 075106 (9 pages)
  • Peer Reviewed
• [Journal Article] A new crystalline phase of four-fold coordinated silicon and germanium (2008)
  • Author(s): Y. Fujimoto, T. Koretsune, S. Saito, T. Miyake and A. Oshiyama
  • Journal Title: New J. Phys. 10 Pages: 083001 (8 pages)
  • Peer Reviewed
• [Journal Article] Effective bandstructure in the insulating phase versus strong dynamical correlations in metallic VO2 (2008)
  • Author(s): Jan M. Tomczak, Ferdi Aryasetiawan, and Silke Biermann
  • Journal Title: Phys. Rev. B 78 Pages: 115103 (6 pages)
  • Peer Reviewed
• [Journal Article] Generalized Hedin's Equations for Quantum Many-Body Systems with Spin-Dependent Interactions (2008)
  • Author(s): F. Aryasetiawan and S. Biermann
  • Journal Title: Phys. Rev. Lett. Vol100 Pages: 116402 (4pages)
  • Peer Reviewed
• [Journal Article] Screened Coulomb interaction in the maximally localized Wannier basis (2008)
  • Author(s): T. Miyake and F. Aryasetiawan
  • Journal Title: Phys. Rev. B Vol 77 Pages: 85122 (9pages)
• [Journal Article] Effective Coulomb interactions of solids under pressure
  • Author(s): J. Tomczak, T. Miyake, R. Sakuma and F. Aryasetiawan
  • Journal Title: Phys. Rev. B (accepted)
  • Peer Reviewed
• [Presentation] Effective Coulomb Interactions under pressure - Realistic many-body models for MnO (2009)
  • Author(s): Jan M. Tomczak, and Takashi Miyake, and Ferdi Aryasetiawan
  • Organizer: AIST-Riken Joint Workshop on "Emergent Phenomena of Correlated Materials"
  • Place of Presentation: Okinawa
  • Year and Date: 20090304-07
• [Presentation] 第一原理ダウンフォールディング法に基づく遷移金属酸化物界面LaAlO3/SrTiO3の研究 (2009)
  • Author(s): 平山 元昭, 三宅 隆, 今田 正俊
  • Organizer: 日本物理学会, 第64回年次大会
  • Place of Presentation: 立教大学
  • Year and Date: 2009-03-30
• [Presentation] 第一原理GW 法に基づいたLaFeAsOの電子構造 (2009)
  • Author(s): 平山 元昭, 三宅 隆, 今田 正俊
  • Organizer: 日本物理学会, 第64回年次大会
  • Place of Presentation: 立教大学
  • Year and Date: 2009-03-28
• [Presentation] First-principles GW study of LaFeAsO : Electronic structure and correlation effects (2009)
  • Author(s): T. Miyake and R. Arita
  • Organizer: International Workshop on Iron Related high-Tc Superconductors (IRiSes2009)
  • Place of Presentation: Tokyo
  • Year and Date: 2009-01-25
• [Presentation] シリコンとゲルマニウムの四配位新物質 (2008)
  • Author(s): 藤本 義隆, 是常 隆, 三宅 隆, 斎藤 晋, 押山 淳
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-02
• [Presentation] Quasiparticle Band Structure of Vanadium Dioxide (2008)
  • Author(s): R. Sakuma, T. Miyake and F. Aryasetiawan
  • Organizer: International Conference on Quantum Simulations and Design 2008
  • Place of Presentation: Tokyo
  • Year and Date: 2008-06-02
• [Presentation] VO2 の第一原理計算 (2008)
  • Author(s): 佐久間 怜, 三宅 隆, F. Aryasetiawan
  • Organizer: 日本物理学会 第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-24
• [Presentation] All-electron GW calculation of vanadium dioxide (2008)
  • Author(s): R. Sakuma, T. Miyake and F. Aryasetiawan
  • Organizer: the March Meeting of the American Physical Society
  • Place of Presentation: New Orleans
  • Year and Date: 2008-03-13
• [Presentation] 材料の光吸収、バンドギャップを正確に計算する (2007)
  • Author(s): 三宅 隆
  • Organizer: 計算科学シンポジウム-計算科学はイノベーションに寄与できるか-
  • Place of Presentation: 東京 (丸の内)
  • Year and Date: 2007-12-12
• [Presentation] Wannier function approach to many-body problems (2007)
  • Author(s): T. Miyake
  • Organizer: the 10th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN10)
  • Place of Presentation: Higashi-Hiroshima
  • Year and Date: 2007-10-29
• [Presentation] 固体の光吸収スペクトルの第一原理計算 (2007)
  • Author(s): 三宅 隆, P.Zhang, M.L.Cohen and S.G.Louie
  • Organizer: 日本物理学会, 第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-21
• [Presentation] Wannier function approach to electronic excitation spectra (2007)
  • Author(s): T. Miyake
  • Organizer: ISSP International Symposium on "Foundations and Applications of the Density Functional Theory"
  • Place of Presentation: Kashiwa
  • Year and Date: 2007-08-03