Establishment of time-dependent density functional theory approach for photo-excited electron-nuclear dynamics in condensed-matters.

2010 Fiscal Year Final Research Report

• Project/Area Number: 20540384
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: National Institute for Materials Science
• Principal Investigator: TATEYAMA Yoshitaka National Institute for Materials Science, 国際ナノアーキテクトニクス研究拠点, MANA独立研究者 (70354149)
• Co-Investigator(Kenkyū-buntansha): HU Chunping 独立行政法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, NIMSポスドク研究員 (00512758) ; SODEYAMA Keitaro 独立行政法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, NIMSポスドク研究員 (40386610)
• Research Collaborator: MIYAMOTO Yoshiyuki NECナノエレクトロニクス研究所, 主任研究員
• Project Period (FY): 2008 – 2010
• Keywords: 時間依存密度汎関数理論 / 時間発展 / 線形応答 / 光吸収 / 光励起ダイナミクス / 非断熱遷移

Research Abstract

We have developed following theoretical methods and/or computational techniques for the analysis of photo-excited electron and nucleus dynamics, which is a key process of photo-excited nano, energy and environmental phenomena, on the basis of time-dependent density functional theory (TDDFT) : (1) introduction of spin polarisation for the TDDFT real-time propagation scheme, (2) development of the calculation theory of non-adiabatic coupling constant based on the TDDFT linear-response regime, (3) evaluation of TDDFT modified linear-response scheme for charge-transfer excitation, (4) introduction of electric field in the TDDFT real-time propagation scheme.

Research Products

• [Journal Article] Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework (2010)
  • Author(s): C.Hu, H.Hirai O. Sugino, Y.Tateyama
  • Journal Title: Phys. Rev.A 82 Pages: 062508(9)
  • Peer Reviewed
• [Journal Article] Interface Water on TiO2 Anatase (101) and (001) Surfaces : First-Principles Study with TiO2 Slabs Dipped in Bulk Water (2010)
  • Author(s): M.Sumita, C.Hu, Y.Tateyama
  • Journal Title: J.Phys.Chem.C 114 Pages: 18529-18537
  • Peer Reviewed
• [Journal Article] All-electron calculation of nonadiabatic couplings from time-dependent density functional theory : Probing with the Hartree-Fock exact exchange (2009)
  • Author(s): C.Hu, Y.Tateyama, O.Sugino, J.Chem.
  • Journal Title: Phys.J.Chem.Phys. 131 Pages: 114101(8)
  • Peer Reviewed
• [Journal Article] Excited State Carbene Formation from UV Irradiated Diazomethane (2009)
  • Author(s): H.Lee, Y.Miyamoto, Y.Tateyama
  • Journal Title: J.Org.Chem. 74 Pages: 562-567
  • Peer Reviewed
• [Journal Article] Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets and Large Scale Production of Fullerene Hexagonal Nanosheets (2009)
  • Author(s): T.Wakahara, M.Sathish, K.Miyazawa, C.Hu, Y.Tateyama, Y.Nemoto, T.Sasaki, O.Ito
  • Journal Title: J.Am.Chem.Soc. 131 Pages: 9940-9944
  • Peer Reviewed
• [Journal Article] Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response (2009)
  • Author(s): C.Hu, O.Sugino, Y.Tateyama
  • Journal Title: J.Phys : Condens.Matter 21 Pages: 064229
  • Peer Reviewed
• [Journal Article] Testing the numerical stability of time-dependent density functional simulations using the Suzuki-Trotter formula (2008)
  • Author(s): Y.Miyamoto, H.Zhang
  • Journal Title: Phys.Rev.B 77 Pages: 165123
  • Peer Reviewed
• [Presentation] 時間依存密度汎関数理論による非断熱結合の計算:最近の進展,文部科学省「最先端・高性能汎用スーパーコンピュータの開発利用」プロジェクト (2010)
  • Author(s): 胡春平、杉野修、館山佳尚
  • Organizer: 次世代ナノ統合シミュレーションソフトウェアの研究開発第4回公開シンポジウム
  • Place of Presentation: 自然科学研究機構(愛知)
  • Year and Date: 20100303-20100304
• [Presentation] Computational photo and thermo reactions between tetra tert butyl cyclobutadiene and tetrahedrane (2010)
  • Author(s): M.Sumita, Y.Tateyama, K.Saito
  • Organizer: Pacifichem 2010
  • Place of Presentation: Honolulu
  • Year and Date: 2010-12-15
• [Presentation] 時間依存密度汎関数法による非断熱結合係数の計算手法:擬ポテンシャル・平面波基底を用いた高精度計算 (2010)
  • Author(s): 胡春平,杉野修,平井宏俊,館山佳尚
  • Organizer: 第4回分子科学討論会2010
  • Place of Presentation: 大阪大学(大阪)
  • Year and Date: 2010-09-16
• [Presentation] 円錐型交差から見たシクロブタジエンとテトラへドラン間の基底状態ポテンシャルエネルギー曲面 (2010)
  • Author(s): 隅田真人,斉藤一弥,館山佳尚
  • Organizer: 第4回分子科学討論会2010
  • Place of Presentation: 大阪大学(大阪)
  • Year and Date: 2010-09-16
• [Presentation] Ab Initio Free Energy Calculation Methods for Redox Reactions (2010)
  • Author(s): Y.Tateyama
  • Organizer: International Conference on Core Research and Engineering Science
  • Place of Presentation: Osaka(Invited)
  • Year and Date: 2010-06-04
• [Presentation] 第一原理計算による固液界面での酸化還元反応解析 (2010)
  • Author(s): 館山佳尚
  • Organizer: 日本化学会第90春季年会
  • Place of Presentation: 近畿大学(大阪)(Invited)
  • Year and Date: 2010-03-26
• [Presentation] Preparation and optical properties of fullerene/ferrocene hybrid hexagonal nanosheets (2009)
  • Author(s): T.Wakahara, K.Miyazawa, M.Sathish, C.Hu, Y.Tateyama, Y.Nemoto, T.Sasaki, O.Ito
  • Organizer: IUPAC 5th International Symposium on Novel Materials and Synthesis (NMS-V), Fudan University
  • Place of Presentation: Shanghai (China)
  • Year and Date: 20091018-20091022
• [Presentation] Photoexcited electron-ion dynamics within time-dependent density functional theory (2009)
  • Author(s): Chunping Hu, Yoshiyuki Miyamoto, Yoshitaka Tateyama
  • Organizer: International Conference on Nanoscience and Technology, China 2009 (ChinaNANO 2009)
  • Place of Presentation: Beijing (China)
  • Year and Date: 20091001-20091003
• [Presentation] TDDFTによるspin-polarized系の励起状態ダイナミクス計算 (2009)
  • Author(s): 胡春平,宮本良之,館山佳尚
  • Organizer: 日本物理学会2009年秋季大会
  • Place of Presentation: 熊本大学(熊本)
  • Year and Date: 20090925-20090928
• [Presentation] Nonadiabatic couplings from time-dependent density functional theory : Pseudopotential and all-electron schemes (2009)
  • Author(s): Chunping Hu, Osamu Sugino, Yoshitaka Tateyama
  • Organizer: Gordon Research Conference : Time-Dependent Density Functional Theory, Colby-Sawyer College
  • Place of Presentation: New London, NH (USA)
  • Year and Date: 20090705-20090710
• [Presentation] 原子基底を用いた非断熱結合係数のTDDFT全電子計算手法 (2009)
  • Author(s): 胡春平,杉野修,館山佳尚
  • Organizer: "文部科学省「最先端・高性能汎用スーパーコンピュータの開発利用」プロジェクト"次世代ナノ統合シミュレーションソフトウェアの研究開発第3回公開シンポジウム
  • Place of Presentation: 自然科学研究機構(愛知)
  • Year and Date: 20090304-20090305
• [Presentation] All electron calculation ofnonadiabatic couplings from TDDFT : Probing with the Hartree-Fock exact exchange (2009)
  • Author(s): Y.Tateyama, C.Hu, O.Sugino
  • Organizer: From Basic Concepts to Real Materials (KITP conference)
  • Place of Presentation: UCSB
  • Year and Date: 2009-11-02
• [Presentation] Nonadiabatic couplings from time-dependent density functional theory: Recent progress (2009)
  • Author(s): Chunping Hu, Osamu Sugino, Yoshitaka Tateyama
  • Organizer: The 12th Asian Workshop on First-Principles Electronic Structure Calculations, Institute of Physics, Chinese Academy of Sciences
  • Place of Presentation: Beijing (China)
  • Year and Date: 2009-10-27
• [Presentation] Beyond the Born-Oppenheimer dynamics (2009)
  • Author(s): Osamu Sugino, Hirotoshi Hirai, Chunping Hu, Yoshitaka Tateyama
  • Organizer: The 12th Asian Workshop on First-Principles Electronic Structure Calculations, Institute of Physics, Chinese Academy of Sciences
  • Place of Presentation: Beijing (China)(Invited)
  • Year and Date: 2009-10-26
• [Presentation] 時間依存密度汎関数法による非断熱結合係数の計算手法:全電子・原子基底での実証研究 (2009)
  • Author(s): 胡春平,杉野修,館山佳尚
  • Organizer: 第12回理論化学討論会
  • Place of Presentation: 東京大学本郷キャンパス(東京)
  • Year and Date: 2009-05-28
• [Presentation] TDDFTによる非断熱結合係数の全電子計算手法 (2009)
  • Author(s): 胡春平,杉野修,館山佳尚
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学(東京)
  • Year and Date: 2009-03-27
• [Presentation] Collision of charged ion to nano-graphite simulated by the time-dependent density functional theory (2008)
  • Author(s): Y.Miyamoto
  • Organizer: TRNM08
  • Place of Presentation: Levi (Finland)
  • Year and Date: 2008-12-03
• [Presentation] Responce of condensed matters against dynamical field within the time-dependent density functional theory (2008)
  • Author(s): Y.Miyamoto
  • Organizer: The 11th Asian Workshop on First-Principles Electronic Structure Calculations, National Sun Yat-sen University
  • Place of Presentation: Kaohsiung, (Taiwan)
  • Year and Date: 2008-11-03
• [Presentation] 時間依存密度汎関数法による非断熱結合係数の厳密な計算式および精度の検証 (2008)
  • Author(s): 胡春平,杉野修,館山佳尚
  • Organizer: 第2回分子科学討論会2008
  • Place of Presentation: 福岡
  • Year and Date: 2008-09-24
• [Presentation] DFT/TDDFTにおける励起エネルギー「過大」評価問題 (2008)
  • Author(s): 館山佳尚,大塚教雄,M.Sprik
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-21
• [Presentation] Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response/Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response (2008)
  • Author(s): C.Hu, O.Sugino, Y.Tateyama
  • Organizer: International Conference on Quantum Simulators and Design 2008
  • Place of Presentation: Tokyo
  • Year and Date: 2008-06-01
• [Presentation] Overestimation of excitation energy in DFT and TDDFT calculations (2008)
  • Author(s): Y.Tateyama, T.Otsuka, L.Bernasconi, M.Sprik
  • Organizer: International Conference on Quantum Simulators and Design 2008
  • Place of Presentation: Tokyo
  • Year and Date: 2008-06-01
• [Remarks] 研究活動・成果ホームページ
  • URL: http://www.nims.go.jp/group/nscs/