第一原理有効模型と相関科学のフロンティア

2012 Fiscal Year Annual Research Report

• Project Area: Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
• Project/Area Number: 22104010
• Research Institution: The University of Tokyo
• Principal Investigator: 今田 正俊 東京大学, 工学(系)研究科(研究院), 教授 (70143542)
• Co-Investigator(Kenkyū-buntansha): 三宅 隆 独立行政法人産業技術総合研究所, ナノシステム研究部門, 主任研究員 (30332638) ; 中村 和磨 九州工業大学, 工学(系)研究科(研究院), 准教授 (60525236) ; 佐久間 怜 千葉大学, 融合科学研究科(研究院), 助教 (10512204)
• Project Period (FY): 2010-06-23 – 2015-03-31
• Keywords: 第一原理計算 / 強相関電子系 / 有効模型 / 光電子分光 / スピン軌道相互作用 / 鉄系超伝導体 / 有機導体 / 非従来型超伝導

Research Abstract

密度汎関数法と強相関模型解法を融合し、従来の密度汎関数法では困難な強相関電子系を高精度、低負荷で取り扱う新手法を確立し、現実の多彩な物質群への広範な実証研究の展開を進めた。従来の方法には電子相関効果の取り入れ方について、二重勘定の問題が存在したが、新たに密度汎関数法からの寄与を取り去って制限自己エネルギーを付け加えることによって、低エネルギー有効模型を解くときに考慮される電子相関効果の二重勘定を取り除く方法を開発した。また２つの有機導体に対して1バンドと3バンドでのそれぞれ2種類の第一原理有効模型を導出した。界面に対するダウンフォールディング法の開発に成功し、LaAlO3とSrTiO3の界面に対して適用した。電荷混合や初期状態の構成法を改善し、LDA+U計算の際に生じる数値的困難を回避してノンコリニアな磁性を導出する方法を整備した。Osパイロクロア酸化物においてジャロシンスキー守谷相互作用が大きいことを示した。相関電子系を扱う電子状態計算法としてLDA+DMFT法が広く用いられている。この方法ではKohn-ShamハミルトニアンにハバードU項を加えた多電子ハミルトニアンを動的平均場理論（DMFT）で解く。標準的なLDA+DMFT法を超えてUの動的効果や自己エネルギーの波数依存性を取り込む方法の開発を行った。(TMTSF)2PF6の低エネルギー電子構造を計算し、低エネルギープラズモン励起の存在を確認した。超伝導を密度汎関数理論の枠組みの中で非経験的に取り扱う方法論の開発を進め、有効クーロン相互作用の周波数依存性を考慮する方法論の開発を行い、圧力下の金属リチウムに適用し、実験との整合性が向上することを確認した。Sb2Te系に対してトポロジカル絶縁相の探索を行い、層面内方向に歪ませることでギャップが開いてトポロジカル絶縁体が生じることが示された。

Current Status of Research Progress

1: Research has progressed more than it was originally planned.

Reason

当初の計画を超えて、MACE(第一原理強相関電子状態解明法)の適用が広範に進み、鉄系超伝導体の超伝導機構が解明された。
スピン軌道相互作用の強い物質、特にイリジウム化合物で第一原理的計算によりスピン液体の形成条件が明らかにされ、またイリジウム化合物に生じる磁気相中での磁壁がトポロジカルな性質を示すことを示した。
また電子格子相互作用と強い電子相関を持つ系の第一原理的な解明のための手法が進んだ。実時間光電子分光の解析法の研究も進んだ。

Strategy for Future Research Activity

高温超伝導機構の解明を進める。
スピン軌道相互作用が生む新たなトポロジカル相の究明を進める。
実時間光電子分解の理論を構築する。
太陽電池の高効率エネルギー変換機構を解明し更なる高効率変換の指針を得る。

Research Products

• [Journal Article] Effects of momentum-dependent self-energy in the electronic structure of correlated materials (2013)
  • Author(s): T. Miyake, C. Martins, R. Sakuma and F. Aryasetiawan
  • Journal Title: Phys. Rev. B Volume: 87 Pages: 115110(1-7)
  • DOI: 10.1103/PhysRevB.87.115110
  • Peer Reviewed
• [Journal Article] High-resolution angle-resolved photoemission study of electronic structure and electron self-energy in palladium (2013)
  • Author(s): H. Hayashi, K. Shimada, J. Jiang, H. Iwasawa, Y. Aiura, T. Oguchi, H. Namatame, and M. Taniguchi
  • Journal Title: Phys. Rev. B Volume: 87 Pages: 035140(1-8)
  • DOI: 10.1103/PhysRevB.87.035140
  • Peer Reviewed
• [Journal Article] Fermi-surface reconstruction involving two van Hove singularities across the antiferromagnetic transition in BaFe2As2 (2013)
  • Author(s): Y. Nakashima, A. Ino, S. Nagato, H. Anzai, H. Iwasawa, Y. Utsumi, H. Sato, M. Arita, H. Namatame, M. Taniguchi, T. Oguchi, Y. Aiura, I. Hase, K. Kihou, C. H. Lee, A. Iyo, and H. Eisaki
  • Journal Title: Solid State Commun. Volume: 157 Pages: 16-20
  • DOI: 10.1016/j.ssc.2012.12.027
  • Peer Reviewed
• [Journal Article] Stress Formulation in the All-Electron Full-Potential Linearized Augmented Plane Wave Method: II. Accuracy Check in the Generalized Gradient Approximation (2013)
  • Author(s): N. Nagasako and T. Oguchi
  • Journal Title: J. Phys. Soc. Jpn. Volume: 82 Pages: 044701(1-10)
  • DOI: 10.7566/JPSJ.82.044701
  • Peer Reviewed
• [Journal Article] Dependence of carrier doping on the impurity potential in transition-metal-substituted FeAs-based superconductors (2013)
  • Author(s): S. Ideta, T. Yoshida, I. Nishi, A. Fujimori, Y. Kotani, K. Ono, Y. Nakashima, S. Yamaichi, T. Sasagawa, M. Nakajima, K. Kihou, Y. Tomioka, C. H. Lee, A. Iyo, H. Eisaki, T. Ito, S. Uchida, and R. Arita
  • Journal Title: Phys. Rev. Lett. Volume: 110 Pages: 107007(1-5)
  • DOI: 10.1103/PhysRevLett.110.107007
  • Peer Reviewed
• [Journal Article] Mott Transition and Phase Diagram of κ-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method (2012)
  • Author(s): Hiroshi Shinaoka, Takahiro Misawa, Kazuma Nakamura, Masatoshi Imada
  • Journal Title: J. Phys. Soc. Jpn. Volume: 81 Pages: 034701(1-12)
  • DOI: 10.1143/JPSJ.81.034701
  • Peer Reviewed
• [Journal Article] Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr2IrO4 and Ba2IrO4 (2012)
  • Author(s): R. Arita, J. Kunes, A.V. Kozhevnikov, A.G. Eguiluz, M. Imada
  • Journal Title: Phys. Rev. Lett. Volume: 108 Pages: 086403(1-5)
  • DOI: 10.1103/PhysRevLett.108.086403
  • Peer Reviewed
• [Journal Article] Cluster-size dependence in cellular dynamical mean-field theory (2012)
  • Author(s): Shiro Sakai, Giorgio Sangiovanni, Marcello Civelli, Yukitoshi Motome, Karsten Held, Masatoshi Imada
  • Journal Title: Phys. Rev. B Volume: 85 Pages: 035102(1-10)
  • DOI: 10.1103/PhysRevB.85.035102
  • Peer Reviewed
• [Journal Article] Ab Initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-Based Superconductors (2012)
  • Author(s): Takahiro Misawa, Kazuma Nakamura, and Masatoshi Imada
  • Journal Title: Phys. Rev. Lett. Volume: 108 Pages: 177007(1-5)
  • DOI: 10.1103/PhysRevLett.108.177007
  • Peer Reviewed
• [Journal Article] Impurity Effects on Superconductivity on Surfaces of Topological Insulators (2012)
  • Author(s): Yuto Ito, Youhei Yamaji, and Masatoshi Imada
  • Journal Title: J. Phys. Soc. Jpn. Volume: 81 Pages: 084707(1-14)
  • DOI: 10.1143/JPSJ.81.084707
  • Peer Reviewed
• [Journal Article] Ab initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3 (2012)
  • Author(s): Motoaki Hirayama, Takashi Miyake, and Masatoshi Imada
  • Journal Title: J. Phys. Soc. Jpn. Volume: 81 Pages: 084708(1-9)
  • DOI: 10.1143/JPSJ.81.084708
  • Peer Reviewed
• [Journal Article] Effective on-site interaction for dynamical mean-field theory (2012)
  • Author(s): Yusuke Nomura, Merzuk Kaltak, Kazuma Nakamura, Ciro Taranto, Shiro Sakai, Alessandro Toschi, Ryotaro Arita, Karsten Held, Georg Kresse, and Masatoshi Imada
  • Journal Title: Phys. Rev. B Volume: 86 Pages: 085117(1-8)
  • DOI: 10.1103/PhysRevB.86.085117
  • Peer Reviewed
• [Journal Article] High-temperature superconductivity in layered nitrides β-LixMNCl (M = Ti, Zr, Hf): Insights from density functional theory for superconductors (2012)
  • Author(s): Ryosuke Akashi, Kazuma Nakamura, Ryotaro Arita, and Masatoshi Imada
  • Journal Title: Phys. Rev. B Volume: 86 Pages: 054513(1-16)
  • DOI: 10.1103/PhysRevB.86.054513
  • Peer Reviewed
• [Journal Article] Ab initio two-dimensional multiband low-energy models of EtMe3Sb[Pd(dmit)2]2 and κ-(BEDT-TTF)2Cu(NCS)2 with comparisons to single-band models (2012)
  • Author(s): Kazuma Nakamura, Yoshihide Yoshimoto, Masatoshi Imada
  • Journal Title: Phys. Rev. B Volume: 86 Pages: 205117(1-9)
  • DOI: 10.1103/PhysRevB.86.205117
  • Peer Reviewed
• [Journal Article] Spin-canting in lightly electron-doped CaMnO3 (2012)
  • Author(s): H. Ohnishi, T. Kosugi, T. Miyake, S. Ishibashi and K. Terakura
  • Journal Title: Phys. Rev. B Volume: 85 Pages: 165128(1-5)
  • DOI: 10.1103/PhysRevB.85.165128
  • Peer Reviewed
• [Journal Article] Noncollinear magnetism and spin-orbit coupling in 5d pyrochlore oxide Cd2Os2O7 (2012)
  • Author(s): H. Shinaoka, T. Miyake and S. Ishibashi
  • Journal Title: Phys. Rev. Lett. Volume: 108 Pages: 247204(1-5)
  • DOI: 10.1103/PhysRevLett.108.247204
  • Peer Reviewed
• [Journal Article] Self-energy and spectral function of Ce within the GW approximation (2012)
  • Author(s): R. Sakuma, T. Miyake and F. Aryasetiawan
  • Journal Title: Phys. Rev. B Volume: 86 Pages: 245126(1-9)
  • DOI: 10.1103/PhysRevB.86.245126
  • Peer Reviewed
• [Journal Article] Low-energy models for correlated materials: bandwidth renormalization from Coulombic screening (2012)
  • Author(s): M. Casula, Ph. Werner, L. Vaugier, F. Aryasetiawan, T. Miyake, A. J. Millis, and S. Biermann
  • Journal Title: Phys. Rev. Lett. Volume: 109 Pages: 126408(1-5)
  • DOI: 10.1103/PhysRevLett.109.126408
  • Peer Reviewed
• [Journal Article] Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides (2012)
  • Author(s): Jan M. Tomczak, Michele Casula, Takashi Miyake, Ferdi Aryasetiawan and Silke Biermann
  • Journal Title: Euro. Phys. Lett. Volume: 100 Pages: 67001(1-6)
  • DOI: 10.1209/0295-5075/100/67001
  • Peer Reviewed
• [Journal Article] Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2 (2012)
  • Author(s): Philipp Werner, Michele Casula, Takashi Miyake, Ferdi Aryasetiawan, Andrew J. Millis, and Silke Biermann
  • Journal Title: Nature Phys. Volume: 8 Pages: 331-337
  • DOI: 10.1038/nphys2250
  • Peer Reviewed
• [Journal Article] Ab initio derivation of electronic low-energy models for C60 and aromatic compounds (2012)
  • Author(s): Yusuke Nomura, Kazuma Nakamura, Ryotaro Arita
  • Journal Title: Phys. Rev. B Volume: 85 Pages: 155452(1-12)
  • DOI: 10.1103/PhysRevB.85.155452
  • Peer Reviewed
• [Journal Article] Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations (2012)
  • Author(s): S. Ishibashi and K. Terakura
  • Journal Title: Crystals Volume: 2 Pages: 1210-1221
  • DOI: 10.3390/cryst2031210
  • Peer Reviewed
• [Journal Article] Self-energy on the low- to high-energy electronic structure of correlated metal SrVO3 (2012)
  • Author(s): S. Aizaki, T. Yoshida, K. Yoshimatsu, M. Takizawa, M. Minohara, S. Ideta, A. Fujimori, K. Gupta, P. Mahadevan, K. Horiba, H. Kumigashira, and M. Oshima
  • Journal Title: Phys. Rev. Lett. Volume: 109 Pages: 056401(1-5)
  • DOI: 10.1103/PhysRevLett.109.056401
  • Peer Reviewed
• [Journal Article] Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry (2012)
  • Author(s): T. Tokushima, Y. Horikawa, H. Arai, Y. Harada, O. Takahashi, L. G. M. Pettersson, A. Nilsson, S. Shin
  • Journal Title: J. Chem. Phys. Volume: 136 Pages: 044517(1-7)
  • DOI: 10.1063/1.3678443
  • Peer Reviewed
• [Journal Article] Ultrahigh resolution soft x-ray emission spectrometer at BL07LSU in SPring-8 (2012)
  • Author(s): Y. Harada, M. Kobayashi, H. Niwa, Y. Senba, H. Ohashi, T. Tokushima, Y. Horikawa, S. Shin, M. Oshima
  • Journal Title: Review of Scientific Instruments Volume: 83 Pages: 013116(1-6)
  • DOI: 10.1063/1.3680559
  • Peer Reviewed
• [Journal Article] Hydrogen bonding of water in 3-methylpyridine studied by O 1s x-ray emission and absorption spectroscopy (2012)
  • Author(s): H. Arai, Y. Horikawa, K. Sadakane, T. Tokushima, Y. Harada, Y. Senba, H. Ohashi, Y. Takata, S. Shin
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 14 Pages: 1576-1580
  • DOI: 10.1039/C2CP23276F
  • Peer Reviewed
• [Journal Article] Special fingerprint in x-ray absorption for hydrogen-bonded dimer formation of acetic acids in solution (2012)
  • Author(s): Y. Horikawa, H. Arai, T. Tokushima, S. Shin
  • Journal Title: Chem. Phys. Lett. Volume: 522 Pages: 33-37
  • DOI: 10.1016/j.cplett.2011.11.061
  • Peer Reviewed
• [Journal Article] Correlation effects, circular dichroism, and Fermi surfaces of bulk nickel from soft x-ray angle-resolved photoemission (2012)
  • Author(s): J. Braun, J. Minar, H. Ebert, A. Chainani, J. Miyawaki, Y. Takata, M. Taguchi, M. Oura, S. Shin
  • Journal Title: Phys. Rev. B Volume: 85 Pages: 165105 (1-6)
  • DOI: 10.1103/PhysRevB.85.165105
  • Peer Reviewed
• [Journal Article] Observation of two fine structures related to the hidden order in the spectral functions of URu2Si2 (2012)
  • Author(s): R. Yoshida, M. Fukui, Y. Haga, E. Yamamoto, Y. Onuki, M. Okawa, W. Malaeb, S. Shin, Y. Muraoka, and T. Yokoya
  • Journal Title: Phys Rev. B Volume: 85 Pages: 241102(R)(1-4)
  • DOI: 10.1103/PhysRevB.85.241102
  • Peer Reviewed
• [Journal Article] Evolution of magnetic phases in single crystals of SrFe1－xCoxO3 solid solution (2012)
  • Author(s): Y. W. Long, Y. Kaneko, S. Ishiwata, Y. Tokunaga, T. Matsuda, H. Wadati, Y. Tanaka, S. Shin, Y. Tokura, Y. Taguchi
  • Journal Title: Phys. Rev. B Volume: 86 Pages: 064436(1-8)
  • DOI: 10.1103/PhysRevB.86.064436
  • Peer Reviewed
• [Journal Article] Abrupt change in the energy gap of superconducting Ba1-xKxFe2As2 single crystals with hole doping (2012)
  • Author(s): W. Malaeb, T. Shimojima, Y. Ishida, K. Okazaki, Y. Ota, K. Ohgushi, K. Kihou, T. Saito, C. H. Lee, S. Ishida, M. Nakajima, S. Uchida, H. Fukazawa, Y. Kohori, A. Iyo, H. Eisaki, C.-T. Chen, S. Watanabe, H. Ikeda, S. Shin
  • Journal Title: Phys. Rev. B Volume: 86 Pages: 165117(1-7)
  • DOI: 10.1103/PhysRevB.86.165117
  • Peer Reviewed
• [Journal Article] Corrigendum: Determination of the absolute chirality of tellurium using resonant diffraction with circularly polarized x-rays (2012)
  • Author(s): Y. Tanaka, S. P. Collins, S. W. Lovesey, M. Matsunami, T. Moriwaki, S. Shin
  • Journal Title: J. Phys.: Condens. Matter Volume: 24 Pages: 159501(1)
  • DOI: 10.1088/0953-8984/24/15/159501
  • Peer Reviewed
• [Journal Article] Photoemission Evidence for Valence Fluctuations and Kondo Resonance in YbAl2 (2012)
  • Author(s): M. Matsunami, A. Chainani, M. Taguchi, R. Eguchi, Y. Takata, M. Oura, M. Yabashi, K. Tamasaku, Y. Nishino, T. Ishikawa, M. Kosaka and S. Shin
  • Journal Title: J. Phys. Soc. Jpn. Volume: 81 Pages: 073702(1-4)
  • DOI: 10.1143/JPSJ.81.073702
  • Peer Reviewed
• [Journal Article] Quasiparticles and Fermi liquid behaviour in an organic metal (2012)
  • Author(s): T. Kiss, A. Chainani, H. M. Yamamoto, T. Miyazaki, T. Akimoto, T. Shimojima, K. Ishizaka, S. Watanabe, C.-T. Chen, A. Fukaya, R. Kato and S. Shin
  • Journal Title: Nature Communications Volume: 3 Pages: 1089(1-6)
  • DOI: 10.1038/ncomms2079
  • Peer Reviewed
• [Journal Article] Octet-line node structure of superconducting order parameter in KFe2As2 (2012)
  • Author(s): K. Okazaki, Y. Ota, Y. Kotani, W. Malaeb, Y. Ishida, T. Shimojima, T. Kiss, S. Watanabe, C.-T. Chen, K. Kihou, C. H. Lee, A. Iyo, H. Eisaki, T. Saito, H. Fukazawa, Y. Kohori, K. Hashimoto, T. Shibauchi, Y. Matsuda, H. Ikeda, H. Miyahara, R. Arita, A. Chainani, S. Shin
  • Journal Title: Science Volume: 337 Pages: 1314-1317
  • DOI: 10.1126/science.1222793
  • Peer Reviewed
• [Journal Article] Incommensurate Orbital Modulation behind Ferroelectricity in CuFeO2 (2012)
  • Author(s): Y. Tanaka, N. Terada, T. Nakajima, M. Taguchi, T. Kojima, Y. Takata, S. Mitsuda, M. Oura, Y. Senba, H. Ohashi, S. Shin
  • Journal Title: Phys. Rev. Lett. Volume: 109 Pages: 127205(1-5)
  • DOI: 10.1103/PhysRevLett.109.127205
  • Peer Reviewed
• [Presentation] Superconducting energy gap and nodes in the doped BaFe2As2 system (2013)
  • Author(s): Shik Shin
  • Organizer: APS March Meeting 2013
  • Place of Presentation: Baltimore, Maryland, USA
  • Year and Date: 20130318-20130322
  • Invited
• [Presentation] First-Principles Study of X-ray Absorption Spectroscopy (2013)
  • Author(s): Tamio Oguchi
  • Organizer: International Symposium on Computational Science 2013
  • Place of Presentation: Kanazawa University, Ishikawa
  • Year and Date: 20130218-20130221
  • Invited
• [Presentation] Study of iron-based superconductors by the development of ultra-high resolution laser-photoemission spectroscopy (2013)
  • Author(s): Shik Shin
  • Organizer: The 13th Japan-Korea-Taiwan Symposium on Strongly Correlated Electron Systems
  • Place of Presentation: Osaka University & Hotel Hankyu Expo Park, Osaka
  • Year and Date: 20130115-20130117
  • Invited
• [Presentation] 金属系の第一原理ＧＷ計算 (2012)
  • Author(s): 中村和磨
  • Organizer: 第2回 強相関電子系理論の最前線 -若手によるオープン・イノベーション-
  • Place of Presentation: 勝浦観光ホテル、和歌山
  • Year and Date: 20121213-20121215
  • Invited
• [Presentation] SCDFT study of high Tc nitride superconductors (2012)
  • Author(s): Ryotaro Arita
  • Organizer: 25th International Symposium on Superconductivity
  • Place of Presentation: TOWER HALL FUNABORI, Tokyo
  • Year and Date: 20121203-20121205
  • Invited
• [Presentation] Observation of superconducting gap anisotropies in the electron Fermi surfaces of iron-pnictide superconductors (2012)
  • Author(s): Atsushi Fujimori
  • Organizer: International Symposium on Frontier of Superconductivity Research II: ARPES on Unconventional Superconductors
  • Place of Presentation: Beijing, China
  • Year and Date: 20121026-20121027
  • Invited
• [Presentation] Ab initio low-energy model for organic materials; About spin liquid on EtMe3Sb[Pd(dmit)2]2 (2012)
  • Author(s): Kazuma Nakamura
  • Organizer: International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
  • Place of Presentation: Osaka University Hall, Osaka
  • Year and Date: 20121011-20121013
  • Invited
• [Presentation] LDA+DMFT study on the interplay between spin-orbit interaction and Coulomb correlation in Sr2IrO4 and Ba2IrO4 (2012)
  • Author(s): Ryotaro Arita
  • Organizer: International workshop on Dynamical Mean-Field Approach for Strongly Correlated Materials
  • Place of Presentation: Dresden, Germany
  • Year and Date: 20120925-20120928
  • Invited
• [Presentation] Density functional theory for superconductors and its application to layered nitride superconductors (2012)
  • Author(s): Ryotaro Arita
  • Organizer: Innovations in strongly correlated electronic systems: School and Workshop
  • Place of Presentation: Trieste, Italy
  • Year and Date: 20120806-20120817
  • Invited
• [Presentation] Laser-ARPES study on Fe-pnictide superconductors (2012)
  • Author(s): Shik Shin
  • Organizer: ICAM-12CAM Innovations in Strongly Correlated Electronic Systems
  • Place of Presentation: Trieste, Italy
  • Year and Date: 20120806-20120817
  • Invited
• [Presentation] Spin-Orbit Interactions, Topological Insulators and Topological Transitions (2012)
  • Author(s): Masatoshi Imada
  • Organizer: 12th Japanese-German Symposium Emergent Phenomena in Novel Quantum Phases of Condensed Matter
  • Place of Presentation: Laforet Shuzenji, Shizuoka
  • Year and Date: 20120714-20120717
  • Invited
• [Presentation] Carrier doping versus impurity effects in Fe pnictide superconductors studied by ARPES (2012)
  • Author(s): Atsushi Fujimori
  • Organizer: Phase Separation and Superstripes in High Temperature Superconductors and Related Materials (Superstripes 2012)
  • Place of Presentation: Erice-Sicily, Italy
  • Year and Date: 20120711-20120718
  • Invited
• [Presentation] Carrier doping versus impurity effects in transition metal-substituted iron-based superconductors revealed by ARPES (2012)
  • Author(s): Atsushi Fujimori
  • Organizer: International Conference on Strongly Correlated Electron Systems (SCES 2012)
  • Place of Presentation: Busan, Korea
  • Year and Date: 20120708-20120713
  • Invited
• [Presentation] Ultrahigh-resolution and Time-resolved Laser (2012)
  • Author(s): Shik Shin
  • Organizer: The 19th International Conference on Magnetism
  • Place of Presentation: Busan, Korea
  • Year and Date: 20120708-20120713
  • Invited
• [Presentation] The G0 dependence of low-energy model: GGA, Hartree, Hartree-Fock starting points (2012)
  • Author(s): Kazuma Nakamura
  • Organizer: JST-CREST program "High-accuracy hierarchical and many-body schemes for materials simulations"
  • Place of Presentation: Paris, France
  • Year and Date: 20120625-20120626
  • Invited
• [Presentation] Laser-ARPES study on Fe-pnictide superconductors (2012)
  • Author(s): Shik Shin
  • Organizer: 2012 Itinerant Spin-Orbital Systems International Workshop
  • Place of Presentation: Dresden, Germany
  • Year and Date: 20120521-20120525
  • Invited
• [Presentation] LDA+DMFT study on dynamical screening of the local magnetic moment in LaFeAsO (2012)
  • Author(s): Ryotaro Arita
  • Organizer: 2012 Villa Conference on iron-based superconductors
  • Place of Presentation: Florida, USA
  • Year and Date: 20120416-20120420
  • Invited
• [Presentation] Ab initio studies of strongly correlated electron systems
  • Author(s): Masatoshi Imada
  • Organizer: The 19th International Conference on Magnetism with Strongly Correlated Electron Systems (ICM2012)
  • Place of Presentation: Busan, Korea
  • Invited
• [Presentation] Interplay of electron correlation and spin-orbit interaction
  • Author(s): Masatoshi Imada
  • Organizer: International Workshop on Spin-Orbit Physics in Correlated Electron Systems
  • Place of Presentation: Aspen, USA
  • Invited
• [Presentation] Theory of Pseudogap in Underdoped Cuprates
  • Author(s): Masatoshi Imada
  • Organizer: International Conference on Materials & Mechanisms of Superconductivity (M2S 2012)
  • Place of Presentation: Washington, D.C., USA
  • Invited
• [Presentation] Dynamical mean-field approach on doped Mott insulators and cuprate superconductors
  • Author(s): Masatoshi Imada
  • Organizer: Dynamical Mean-Field Approach for Strongly Correlated Materials
  • Place of Presentation: Dresden, Germany
  • Invited
• [Presentation] Quantum Monte Carlo for strongly correlated systems
  • Author(s): Masatoshi Imada
  • Organizer: Conference on Computational Physics (CCP2012)
  • Place of Presentation: Nichii Gakkan, Hyogo
  • Invited
• [Presentation] Iron-based Superconductors
  • Author(s): Masatoshi Imada
  • Organizer: Workshop on Novel Materials: Adding material-specific reality in physicists' models
  • Place of Presentation: Natal, Brazil
  • Invited
• [Presentation] Ab initio study of iron-based superconductors -Roles of electron correlations and large Mott proximity-
  • Author(s): Takahiro Misawa
  • Organizer: International Conference on Heavy Electrons and Novel Quantum Phases (ICHN 2012)
  • Place of Presentation: Gyeongju, Korea
  • Invited
• [Presentation] Dynamic screening and nonlocal self-energy effects in 3d compounds
  • Author(s): Takashi Miyake
  • Organizer: The CECAM workshop: "What about U? - Corrective approaches to DFT for strongly correlated systems"
  • Place of Presentation: Lausanne, Switzerland
  • Invited
• [Presentation] 第一原理計算による磁石材料の物性解明
  • Author(s): 三宅隆
  • Organizer: 物性研究所 計算物質科学研究センター 第２回シンポジウム ～実験・計測・計算連携の新展開～
  • Place of Presentation: 東京大学物性研究所、千葉
  • Invited
• [Presentation] QMASを用いた先進事例紹介：スピン軌道相互作用の実装と応用
  • Author(s): 三宅隆
  • Organizer: 第一原理計算コードOpenMX, QMAS, TOMBOセミナー
  • Place of Presentation: 産業技術総合研究所関西センター、大阪
  • Invited
• [Presentation] High-temperature superconductivity in layered nitrides: insights from density functional theory for superconductors
  • Author(s): Ryotaro Arita
  • Organizer: ISSP-CMSI international symposium on material simulation in petaflops era (MASP 2012)
  • Place of Presentation: ISSP, University of Tokyo, Chiba
  • Invited
• [Presentation] Magneto-Orbital Effect Without Spin-Orbit Interactions in a Noncentrocymmetric Zeolite-templated Carbon Structure
  • Author(s): Ryotaro Arita
  • Organizer: The 3rd CCS-CSJ, Young Chemists Forum 2013
  • Place of Presentation: Ritsumeikan University, Shiga
  • Invited
• [Presentation] Electronic structure calculation with two-component relativistic formalism
  • Author(s): Shoji Ishibashi, Hiromasa Ohnishi, Hiroshi Shinaoka, Taichi Kosugi, Takashi Miyake, Kiyoyuki Terakura
  • Organizer: IUMRS-International Conference on Electronic Materials (IUMRS-ICEM2012)
  • Place of Presentation: PACIFICO YOKOHAMA, Kanagawa
  • Invited
• [Presentation] QMASの概要
  • Author(s): 石橋章司
  • Organizer: 第一原理計算コードOpenMX, QMAS, TOMBOセミナー
  • Place of Presentation: 産業技術総合研究所関西センター、大阪
  • Invited
• [Presentation] QMAS 最局在Wannier軌道関係を中心として
  • Author(s): 石橋章司
  • Organizer: 第一原理計算コードOpenMX, QMAS, TOMBOセミナー
  • Place of Presentation: 産業技術総合研究所関西センター、大阪
  • Invited
• [Book] 岩波講座 計算科学３ 計算と物質 (2012)
  • Author(s): 押山淳、天能精一郎、杉野修、大野かおる、今田正俊、高田康民
  • Total Pages: 296
  • Publisher: 岩波書店