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TEN-NO Seiichiro
Graduate School of System Informatics / Department of System Informatics
Professor

Researcher basic information

■ Research Keyword
  • 超並列計算
  • Electron Correlation
  • Electronic Structure Theory
  • 量子状態
  • 光触媒
■ Research Areas
  • Informatics / High-performance computing
  • Informatics / Software
  • Natural sciences / Mathematical physics and basic theory
  • Nanotechnology/Materials / Inorganic materials
  • Nanotechnology/Materials / Basic physical chemistry
■ Committee History
  • 2022 - Present, The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC), Fellow
  • 2017 - Present, The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC), ボード会員
  • 2014 - Present, The World Association of Theoretical and Computational Chemists (WATOC), ボード会員
  • 2012 - Present, International Academy of Quantum Molecular Science (IAQMS), 会員
  • 2012 - 2016, 分子科学会, 運営委員

Research activity information

■ Award
  • 2021 APATCC, Fukui Medal, for his significant contribution to the development of novel electron correlation methods
    Seiichiro L. Ten-no
    International academic award
    IRI

  • 2012 Internatonal Academy of Quantum Molecular Science (IAQMS), Academy Member
    Seiichiro Ten-no
    Others
    IRI

  • 2010 分子科学会, 第二回分子科学会賞, 「露に電子相関を考慮した高精度電子状態理論の開発」
    Seiichiro Ten-no
    Japan society
    IRI

  • 2007 APATCC, Pople Medal, for his important contributions to the development of novel methods in explicitly correlated electronic structure theory
    Seiichiro Ten-no
    International academic award
    IRI

  • 2004 分子科学研究奨励森野基金, 「露わに電子の相関を考慮した高精度電子状態理論」
    天能 精一郎

■ Paper
■ MISC
  • 水・有機溶媒・イオン液体をゲル化可能な新規超分子ゲル化剤の開発
    水口奈美, 宝得一貴, 山木大輔, 天能精一郎, 中島一紀, 後藤雅宏, 水畑穣, 丸山達生
    2012, 化学工学会年会研究発表講演要旨集(CD-ROM), 77th

  • 幅広い溶媒をゲル化可能な低分子ゲル化剤
    水口奈美, 宝得一貴, 山木大輔, 天能精一郎, 中島一紀, 後藤雅宏, 水畑穣, 丸山達生
    2012, 高分子学会予稿集(CD-ROM), 61(1) (1)

  • 29a-XB-2 Theoretical study of electronic properties of k-BEDT-TTF salts.
    Imamura Y., Ten-no S., Yonemitsu K., Tanimura Y.
    The Physical Society of Japan (JPS), 15 Mar. 1999, Meeting abstracts of the Physical Society of Japan, 54(1) (1), 251 - 251, Japanese

  • Ab initio Theoretical Studies on Electronic States of Organic Conductor(DCNQI salts)
    IMAMURA Y., TEN-NO S., TANIMURA Y.
    The Physical Society of Japan (JPS), 10 Mar. 1998, Meeting abstracts of the Physical Society of Japan, 53(1) (1), 226 - 226, Japanese

  • 28a-C-10 Ab Initio MO Study on Electronic States of Organic Conductors(BEDT-TTF salts)
    Imamura Y, Tenno S, Tanimura Y
    The Physical Society of Japan (JPS), 17 Mar. 1997, Meeting abstracts of the Physical Society of Japan, 52(1) (1), 260 - 260, Japanese

  • The static structure factor of molecules.
    渡辺昇, 林久史, 宇田川康夫, 天能精一郎, 岩田末広
    1997, 分子構造総合討論会講演要旨集, 1997

■ Books And Other Publications
  • 計算と物質
    押山, 淳, 天能, 精一郎, 杉野, 修, 大野, かおる, 今田, 正俊, 高田, 康民
    岩波書店, Jul. 2012, Japanese, ISBN: 9784000113038

  • 巨大分子系の計算化学 : 超大型計算機時代の理論化学の新展開
    軌道描像を超える高精度F12電子状態理論 ２章１節, 化学同人, Mar. 2012, Japanese, ISBN: 9784759813685

  • 分子システムの計算科学 : 電子と原子の織り成す多体系のシミュレーション
    １章, 共立出版, Nov. 2010, Japanese, ISBN: 9784320122710

  • 実験化学講座第5版
    1章1－4節, 丸善, Mar. 2004

  • Electron correlation and Coulomb hole deduced from X-ray scattering intensities: Experimental and theoretical studies
    World Scientific, 2002

  • The RISM-SCF/MCSCF approach for the chemical processes in solutions
    Marcel Dekker, Inc. (New York), 2001

■ Lectures, oral presentations, etc.
  • First-principles study of the interfaces of SrTiO3 with mediator and cocatalyst for the hydrogen evolution in the Z-scheme artificial photosynthesis
    Shotaro Sakurai, Kotaro Okano, Kazutaka Nishiguchi, Kazutaka Nishiguchi, Seiichiro Ten-no
    International Workshop on Frontier of Science and Technology for Solar Energy Conversion, Nov. 2019
    Poster presentation

  • Selected coupled-cluster for strong electron correlation
    Seiichiro L. Ten-no
    Workshop on Strongly Correlated Electrons, Qingdao, Oct. 2019, English, Universite Pierre et Marie Curie, International conference
    Invited oral presentation

  • 強電子相関系のイオン化ポテンシャル
    土持崇嗣, 天能精一郎
    第13回分子科学討論会, Sep. 2019
    Poster presentation

  • Full coupled-cluster reduction for strongly correlated electrons
    Seiichiro L. Ten-no
    The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019), Sep. 2019
    Invited oral presentation

  • Explicitly correlated F12 theory on modern electronic structure calculations
    Seiichiro L. Ten-no
    10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP2019), Jul. 2019
    Invited oral presentation

  • Ionization potentials for multi-reference systems via post-PHF: Extended Koopmans Theorem", 9th Molecular Quantum Mechanics Conference (MQM2019)
    Takashi Tsuchimochi, Seiichiro L. Ten-no
    9th Molecular Quantum Mechanics Conference (MQM2019),, Jun. 2019
    Poster presentation

  • Selected coupled-cluster and stochastic perturbation theory
    Seiichiro L. Ten-no
    New Frontiers in Electron Correlation Workshop, Jun. 2019
    Invited oral presentation

  • Full coupled-cluster reduction for strongly correlated electrons
    Seiichiro L. Ten-no
    9th Molecular Quantum Mechanics Conference (MQM2019), Jun. 2019
    Invited oral presentation

  • 拡張 Koopmans 定理を用いた強相関系におけるイオン化ポテンシャルの計算
    土持崇嗣, 天能精一郎
    第22回理論化学討論会, May 2019
    Poster presentation

  • Stochastic perturbation theory in a limited configuration space
    Bence Ladóczki, Seiichiro L. Ten-no
    第22回理論化学討論会, May 2019
    Oral presentation

  • 錯体系強相関ソルバーの超並列実装と半導体系触媒の理論開発
    UEJIMA Motoyuki, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第5回公開シンポジウム, Dec. 2018, Japanese, 北海道大学, Domestic conference
    Poster presentation

  • ポスト京に向けた、高精度強相関ソルバーの開発状況
    TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第5回公開シンポジウム, Dec. 2018, Japanese, 北海道大学, Domestic conference
    Oral presentation

  • Stochastic and deterministic coupled-cluster approaches for accurate treatment of strong electron correlations
    TEN-NO Seiichiro L
    Quantum Simulations: From Chemistry to Materials Science, Dec. 2018, English, Hong Kong University of Science and Technology (HKUST), International conference
    Invited oral presentation

  • Full coupled cluster reduction for strong electron correlations
    XU Enhua, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第5回公開シンポジウム, Dec. 2018, Japanese, 北海道大学, Domestic conference
    Poster presentation

  • Full coupled cluster reduction
    TEN-NO Seiichiro L
    Mainz-Kobe joint workshop on solving the full configuration interaction problem, Nov. 2018, English, R-CCS Kobe, Domestic conference
    Nominated symposium

  • 量子化学プログラムGELLANの開発
    UEJIMA Motoyuki, TEN-NO Seiichiro L
    第12回分子科学討論会, Sep. 2018, Japanese, 福岡国際会議場, Domestic conference
    Oral presentation

  • 電子励起演算子を用いた低コストな多配置多状態SCF
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro L
    第12回分子科学討論会, Sep. 2018, Japanese, 福岡国際会議場, Domestic conference
    Poster presentation

  • イニシエーター近似の摂動補正に関する研究
    Ladoczki Benc, TEN-NO Seiichiro L
    第12回分子科学討論会, Sep. 2018, Japanese, 福岡国際会議場, Domestic conference
    Oral presentation

  • Selected coupled-cluster approaches from stochastic and deterministic algorithms
    TEN-NO Seiichiro L
    The molecualr Electronic Structure in Metz (MESM), Aug. 2018, English, Universite de Lorraine, International conference
    Invited oral presentation

  • Massively parallel implementation of model space quantum Monte Carlo method
    UEJIMA Motoyuki, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出、変換・貯蔵、利用の新規基盤技術の開発」第1回若手勉強会, Aug. 2018, Japanese, レクトーレ熱海桃山, Domestic conference
    Oral presentation

  • Full Coupled Cluster Reduction
    XU Enhua, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出、変換・貯蔵、利用の新規基盤技術の開発」第1回若手勉強会, Aug. 2018, Japanese, レクトーレ熱海桃山, Domestic conference
    Oral presentation

  • Development of symmetry-projection methods targeting artificial photocatalysts
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出、変換・貯蔵、利用の新規基盤技術の開発」第1回若手勉強会, Aug. 2018, Japanese, レクトーレ熱海桃山, Domestic conference
    Oral presentation

  • Selected coupled-cluster approaches from stochastic and deterministic algorithms
    TEN-NO Seiichiro L
    Low-scaling and Unconventional Electronic Structure Techniques (LUEST2018), Jun. 2018, English, Ah Haa School for the Arts, International conference
    Invited oral presentation

  • Progress on development of spin-projected methods into the weakly correlated regime
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro L
    Low-scaling and Unconventional Electronic Structure Techniques (LUEST2018), Jun. 2018, English, Ah Haa School for the Arts, International conference
    Oral presentation

  • 確率論的手法とUnlinked図形の寄与に関する研究
    Ladoczki Benc, TEN-NO Seiichiro L
    第21回理論化学討論会, May 2018, Japanese, 岡崎コンファレンスセンター, Domestic conference
    Oral presentation

  • スピン対称性を復元した結合クラスター近似の導出と縮退系への適用
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro L
    第21回理論化学討論会, May 2018, Japanese, 岡崎コンファレンスセンター, Domestic conference
    Poster presentation

  • Selected coupled-cluster approaches from stochastic and deterministic algorithms
    TEN-NO Seiichiro L
    The 7th(Japan-Czech-Slovakia) Symposium on Theoretical Chemistry, May 2018, English, Institute of Organic Chemistry and Biochemistry (IOCB), International conference
    Invited oral presentation

  • Symmetry Projection Approach for Strongly Correlated System
    UEJIMA Motoyuki, TEN-NO Seiichiro L
    International Congress on Pure & Applied Chemistry (ICPAC) 2018, Mar. 2018, English, Sokhalay Angkor Resort & Spa,Siem Reap, Symmetry Projection Approach for Strongly Correlated System, Domestic conference
    Oral presentation

  • Many-body perspectives on stochastic configuration interactions
    TEN-NO Seiichiro L
    Seminar at Universite Pierre et Marie Curie, Feb. 2018, English, Université Pierre et Marie Curie, Many-body perspectives on stochastic configuration interactions, International conference
    Public discourse

  • 人工光合成触媒をターゲットとした量子化学計算手法の開発
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第4回公開シンポジウム, Dec. 2017, Japanese, 神戸大学ポートアイランドコンベンションホール, 人工光合成触媒をターゲットとした量子化学計算手法の開発, Domestic conference
    Oral presentation

  • 酸素発生系酸化マンガンキュベンの構造ならびにスピン状態解析
    UEJIMA Motoyuki, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第4回公開シンポジウム, Dec. 2017, Japanese, 神戸大学ポートアイランドコンベンションホール, Domestic conference
    Poster presentation

  • Partially linearized external models to active-space coupled-cluster through connected hextuples excitations
    XU Enhua, TEN-NO Seiichiro L
    ポスト「京」重点課題5「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第4回公開シンポジウム, Dec. 2017, English, 神戸大学ポートアイランドコンベンションホール, Domestic conference
    Poster presentation

  • Improving upon stochastic configuration interactions from many-body perspectives
    TEN-NO Seiichiro L
    Expeditious Methods in Electronic Structure Theory and Many Body Techniques, Dec. 2017, English, Museum of the Jewish People, Tel Aviv University, Improving upon stochastic configuration interactions from many-body perspectives, International conference
    Invited oral presentation

  • Improving upon stochastic configuration interactions from many-body perspectives
    TEN-NO Seiichiro L
    The 20th Asian Workshop on First-Principles Electronic Structure Calculations, Oct. 2017, English, Nanjing University, Improving upon stochastic configuration interactions from many-body perspectives, International conference
    Invited oral presentation

  • 確率論的手法に基づいた摂動論における打ち切りの影響に関する研究
    LADOCZKI Bence, TEN-NO Seiichiro
    第11回分子科学討論会, Sep. 2017, Japanese, 東北大学川内北キャンパス, 確率論的手法に基づいた摂動論における打ち切りの影響に関する研究, Domestic conference
    Oral presentation

  • スピン射影に基づいた配置間相互作用法の拡張:エネルギー勾配と Size-consistentな定式化
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro
    第11回分子科学討論会, Sep. 2017, Japanese, 東北大学川内北キャンパス, Domestic conference
    Poster presentation

  • Multi-state effective Hamiltonian and size-consistency corrections for stochastic configuration interactions
    TEN-NO Seiichiro
    Seminar at Vienna University of Technology, Sep. 2017, English, Vienna University of Technology, Multi-state effective Hamiltonian and size-consistency corrections for stochastic configuration interactions, International conference
    Public discourse

  • Towards accurate description of weak and strong correlations via spin-projection”
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro
    WATOC2017, Aug. 2017, English, Gasteig cultural center (Philharmony), International conference
    Poster presentation

  • Multi-state effective Hamiltonian and size-consistency corrections for stochastic configuration interactions
    TEN-NO Seiichiro
    WATOC2017, Aug. 2017, English, Gasteig cultural center (Philharmony), Multi-state effective Hamiltonian and size-consistency corrections for stochastic configuration interactions, International conference
    Invited oral presentation

  • Many-body perspectives on stochastic configuration interactions
    TEN-NO Seiichiro
    Stochastic Methods in Electronic Structure Theory, Jul. 2017, English, Telluride, CO, USA, Many-body perspectives on stochastic configuration interactions, International conference
    Invited oral presentation

  • High-performance computing of accurate electronic structures from model space quantum Monte Carlo
    TEN-NO Seiichiro
    The Platform for Advanced Scientific Computing 2017 (PASC2017), Jun. 2017, English, Lugano, Switzerland, High-performance computing of accurate electronic structures from model space quantum Monte Carlo, International conference
    Invited oral presentation

  • スピン対称性を露わに考慮した配置間相互作用の結合電子対近似への拡張
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro
    第20回理論化学討論会, May 2017, Japanese, 京都大学吉田キャンパス, スピン対称性を露わに考慮した配置間相互作用の結合電子対近似への拡張, Domestic conference
    Oral presentation

  • Stochastic perturbation theories based on the MSQMC method
    LADOCZKI Bence, TEN-NO Seiichiro
    第20回理論化学討論会, May 2017, English, 京都大学吉田キャンパス, Domestic conference
    Poster presentation

  • Large-scale Methods for Accurate Electronic Structures
    TEN-NO Seiichiro
    Theoretical Chemistry for Extended Systems: systematically improvable electronic structure methods, May 2017, English, Toulouse, France, Large-scale Methods for Accurate Electronic Structures, International conference
    Invited oral presentation

  • Static and dynamic electron correlations fromrestorations of broken symmetries
    TEN-NO Seiichiro
    Recent Advances in Many-Electron Theory (RAMET2017),, Feb. 2017, English, Goa, India, Static and dynamic electron correlations fromrestorations of broken symmetries, International conference
    Invited oral presentation

  • Explicitly correlated second-order Green’s Function (GF2-F12) for ionization energies
    OHNISHI Yu-ya, TEN-NO Seiichiro
    The 57th Sanibel Symposium, Feb. 2017, English, St. Simons Island, GA, USA, International conference
    Poster presentation

  • 射影Hartree-Fock法の二次収束法開発とマンガンクラスタへの適用
    UEJIMA Motoyuki, TEN-NO Seiichiro
    ポスト「京」重点課題５「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第３回公開シンポジウム, Dec. 2016, Japanese, 東京, Domestic conference
    Poster presentation

  • Bridging single-reference and multi-reference regimes for electroncorrelation with spin-extended coupled electron pair approximation
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro
    ポスト「京」重点課題５「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第３回公開シンポジウム, Dec. 2016, Japanese, 東京都, Domestic conference
    Poster presentation

  • Assessment of truncation schemes from the active space coupled clusterexpansion through sextuple excitation levels
    XU Enhua, TEN-NO Seiichiro
    ポスト「京」重点課題５「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第３回公開シンポジウム, Dec. 2016, English, 東京, Domestic conference
    Poster presentation

  • 露わに相関したグリーン関数法による高分子のイオン化ポテンシャルの高精度計算
    OHNISHI Yu-ya, TEN-NO Seiichiro
    第10回分子科学討論会, Sep. 2016, Japanese, 神戸市, Domestic conference
    Poster presentation

  • 光システムⅡマンガンクラスタの射影 Hartree-Fock電子状態解析
    UEJIMA Motoyuki, KITAURA Kazuo, TEN-NO Seiichiro
    第10回分子科学討論会, Sep. 2016, Japanese, 神戸市, 光システムⅡマンガンクラスタの射影 Hartree-Fock電子状態解析, Domestic conference
    Oral presentation

  • スピン反転励起の完全スピン空間への射影による強電子相関の記述
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro
    第10回分子科学討論会, Sep. 2016, Japanese, 神戸市, スピン反転励起の完全スピン空間への射影による強電子相関の記述, Domestic conference
    Oral presentation

  • Massively Parallel Computation of Accurate Electronic Structures
    TEN-NO Seiichiro
    MESBA 2016, Sep. 2016, English, Buenos Aires, Argentina, Massively Parallel Computation of Accurate Electronic Structures, International conference
    Invited oral presentation

  • Effective Hamiltonians in Stochastic Quantum Chemistry
    TEN-NO Seiichiro
    IRSAMC, Sep. 2016, English, Toulouse, France, Effective Hamiltonians in Stochastic Quantum Chemistry, International conference
    Public discourse

  • Massively Parallel Calculation of Accurate Electronic Structures
    TEN-NO Seiichiro
    ISTCP IX, Jul. 2016, English, Grand Forks, ND, USA, Massively Parallel Calculation of Accurate Electronic Structures, International conference
    Invited oral presentation

  • Model space quantum Monte Carlo in conjunction with F12 theory
    TEN-NO Seiichiro
    IAQMS Menton Meeting 2016, Jun. 2016, English, Bratislava, Slovakia, Model space quantum Monte Carlo in conjunction with F12 theory, International conference
    Public discourse

  • Advances in model space quantum Monte Carlo
    TEN-NO Seiichiro
    Low-scaling and Unconventional Electronic Structure Techniques (LUEST), Jun. 2016, English, Telluride, CO, USA, Advances in model space quantum Monte Carlo, International conference
    Invited oral presentation

  • 射影 Hartree-Fock 法の構造最適化とその応用
    UEJIMA Motoyuki, KITAURA Kazuo, TEN-NO Seiichiro
    第19回理論化学討論会, May 2016, Japanese, 東京, 射影 Hartree-Fock 法の構造最適化とその応用, Domestic conference
    Oral presentation

  • スピン射影を露わに考慮した配置間相互作用：非直交Wick定理と応用
    TSUCHIMOCHI Takashi, TEN-NO Seiichiro
    第19回理論化学討論会, May 2016, Japanese, 東京, スピン射影を露わに考慮した配置間相互作用：非直交Wick定理と応用, Domestic conference
    Oral presentation

  • 超並列実装した露わに相関した電子状態理論による有機分子の高精度計算
    OHNISHI Yu-ya, ISHIMURA Kazuya, TEN-NO Seiichiro
    計算分子科学研究拠点 第6回研究会, Mar. 2016, Japanese, 自然科学研究機構 岡崎コンファレンスセンター, Domestic conference
    Poster presentation

  • モデル空間量子モンテカルロ法の並列プログラムの開発とポテンシャル曲線への応用
    OHTSUKA YUHKI, 天能精一郎
    計算分子科学研究拠点 第6回研究会, Mar. 2016, Japanese, 分子科学研究所, Domestic conference
    Poster presentation

  • Black-box description of electron correlation for strongly correlated systems: an efficient way
    TSUCHIMOCHI TAKASHI, SEIICHIRO TEN-NO
    文部科学省 ポスト「京」重点課題５「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第２回公開シンポジウム, Mar. 2016, Japanese, Domestic conference
    Poster presentation

  • Black-box, highly accurate approach to dynamic and static electron correlation based on spin projection
    TSUCHIMOCHI TAKASHI, SEIICHIRO TEN-NO
    ACS 251st National Meeting, Mar. 2016, English, International conference
    Oral presentation

  • Model space quantum Monte Carlo: An effective Hamiltonian approach for electronic structures
    TEN-NO SEIICHIRO
    Kobe workshop for material design on strongly correlated electrons in molecules and materials, Feb. 2016, English, RIKEN Advanced Institute for Computational Science (AICS)., Model space quantum Monte Carlo: An effective Hamiltonian approach for electronic structures, International conference
    Invited oral presentation

  • Model space quantum Monte Carlo: Theory and applications
    TEN-NO SEIICHIRO
    the Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7), Jan. 2016, English, Kaohsiung, Taiwan, Model space quantum Monte Carlo: Theory and applications, International conference
    Invited oral presentation

  • 露わに相関した電子状態理論の超並列実装による有機電子材料の高精度計算
    OHNISHI Yu-ya, ISHIMURA Kazuya, TEN-NO Seiichiro
    第6回 CMSI研究会, Dec. 2015, Japanese, 東京大学 小柴ホール, Domestic conference
    Poster presentation

  • モデル空間量子モンテカルロ法の並列プログラムの開発と励起状態への応用
    OHTSUKA YUHKI, 天能精一郎
    第6回 CMSI 研究会, Dec. 2015, Japanese, 東京大学, Domestic conference
    Poster presentation

  • Model space quantum Monte Carlo method for degenerate and quasi-degenerate electronic states
    TEN-NO SEIICHIRO
    The 2015 International Chemical Congress of Pacific Basin Societies (Pacifichem), Dec. 2015, English, Honolulu, Hawaii, USA., Model space quantum Monte Carlo method for degenerate and quasi-degenerate electronic states, International conference
    Invited oral presentation

  • The impact of explicitly correlated F12 theory on modern electronic structure calculations
    TEN-NO SEIICHIRO
    Hylleraas Symposium, Jul. 2015, English, the Norwegian Academy of Science and Letters, Oslo, Norway, The impact of explicitly correlated F12 theory on modern electronic structure calculations, International conference
    Invited oral presentation

  • Explicitly correlated F12 calculations of large molecules using massively parallel computers
    TEN-NO SEIICHIRO
    Max-Planck-Institute for Solid State Research, Universität Stuttgart, Germany - Institute of Inorganic Chemistry Slovak Academy of Sciences, Slovakia, Jul. 2015, English, Max-Planck-Institute for Solid State Research, Universität Stuttgart, Germany - Institute of Inorganic Chemistry Slovak Academy of Sciences, Slovakia, Explicitly correlated F12 calculations of large molecules using massively parallel computers, International conference
    Public discourse

  • Model space quantum Monte Carlo method for degenerate and quasi-degenerate electronic states
    TEN-NO SEIICHIRO
    Recent advances in electronic structure theory (RAEST2015), Jun. 2015, English, Nanjing, China, Model space quantum Monte Carlo method for degenerate and quasi-degenerate electronic states, International conference
    Invited oral presentation

  • Model space quantum Monte Carlo method for degenerate and quasi-degenerate electronic states
    TEN-NO SEIICHIRO
    Stochastic Wavefunction Methods in Quantum Chemistry, Electronic Structure Theory and Condensed Matter Physics (CECAM HQ EPFL), Apr. 2015, English, Lausanne, Switzerland, Model space quantum Monte Carlo method for degenerate and quasi-degenerate electronic states, International conference
    Invited oral presentation

  • 高精度F12電子状態理論の発展
    TEN-NO SEIICHIRO
    先端化学・材料技術部会 コンピュータケミストリ分科会講演会, Mar. 2015, Japanese, 新化学技術推進協会（JACI）, 高精度F12電子状態理論の発展, Domestic conference
    [Invited]
    Invited oral presentation

  • Accurate Calculation of Ionization Potential by Explicitly Correlated Quasi-particle Energy
    OHNISHI Yu-ya, TEN-NO Seiichiro
    12TH INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING, Mar. 2015, English, Athens, Greece, International conference
    Oral presentation

  • Recent advances in explicitly correlated F12 electronic structure theory
    TEN-NO SEIICHIRO
    Université Pierre et Marie Curie, Feb. 2015, English, Université Pierre et Marie Curie, Recent advances in explicitly correlated F12 electronic structure theory, International conference
    [Invited]
    Invited oral presentation

  • Recent advances in explicitly correlated F12 electronic structure theory
    TEN-NO SEIICHIRO
    CMSI International Workshop on New Frontier of Numerical Methods for Many-Body Correlations ― Methodologies and Algorithms for Fermion Many-Body Problems, Feb. 2015, English, Univsrsity of Tokyo, Recent advances in explicitly correlated F12 electronic structure theory, International conference
    Oral presentation

  • Accurate calculation of ionization potential by explicitly correlated second-order Dyson equation
    OHNISHI Yu-ya, TEN-NO Seiichiro
    International Workshop on New Frontier of Numerical Methods for Many-Body Correlations ― Methodologies and Algorithms for Fermion Many-Body Problems, Feb. 2015, English, CMSI, Tokyo, International conference
    Poster presentation

  • 超並列計算環境によるＦ12電子状態理論の最近の発展
    TEN-NO SEIICHIRO
    スーパーコンピュータワークショップ, Jan. 2015, Japanese, 自然科学研究機構 岡崎コンファレンスセンター, 超並列計算環境によるＦ12電子状態理論の最近の発展, Domestic conference
    Oral presentation

  • Massively Parallel Implementation of F12 Electronic Structure Methods
    TEN-NO SEIICHIRO
    A Voyage From Molecules to Materials with Numerical Methods for Quantum Chemistry, Jan. 2015, English, Tromsø, Norway, Massively Parallel Implementation of F12 Electronic Structure Methods, International conference
    [Invited]
    Invited oral presentation

  • 有機電子デバイス材料分子のための露わに相関した電子状態理論
    OHNISHI Yu-ya, ISHIMURA Kazuya, TEN-NO Seiichiro
    第5回 CMSI 研究会, Dec. 2014, Japanese, CMSI, 仙台市, Domestic conference
    Oral presentation

  • Model space quantum Monte Carlo method:Hybrid parallel implementation and some applications
    Yuhki Ohtsuka, TEN-NO SEIICHIRO
    18th MALAYSIAN INTERNATIONAL CHEMICAL CONGRESS, Nov. 2014, English, The Putra World Trade Centre, Kuala Lumpur, Model space quantum Monte Carlo method:Hybrid parallel implementation and some applications, International conference
    [Invited]
    Invited oral presentation

  • A study of potential energy curves from the model space quantum Monte Carlo method
    Yuhki Ohtsuka, TEN-NO SEIICHIRO
    Vietnam Malaysia International Chemical Congress, Nov. 2014, English, Daewoo Hotel Hanoi, A study of potential energy curves from the model space quantum Monte Carlo method, International conference
    Oral presentation

  • 露わに相関した二次のダイソン自己エネルギーによる有機電子材料のイオン化ポテンシャルの高精度計算
    OHNISHI Yu-ya, TEN-NO Seiichiro
    第5回TCCI研究会, Oct. 2014, Japanese, TCCI, 岡崎市, Domestic conference
    Poster presentation

  • モデル空間量子モンテカルロ法の開発と応用
    Yuhki Ohtsuka, TEN-NO SEIICHIRO
    第2回CUTEシンポジウム, Oct. 2014, Japanese, 三重大学（招待）, モデル空間量子モンテカルロ法の開発と応用, Domestic conference
    Oral presentation

  • 露わに相関した二次のダイソン自己エネルギーによるイオン化ポテンシャルの計
    OHNISHI Yu-ya, TEN-NO Seiichiro
    第8回 分子科学討論会2014, Sep. 2014, Japanese, 分子科学会, 東広島市, Domestic conference
    Oral presentation

  • モデル空間量子モンテカルロ法による高精度計算」，2014年9月21-24日，
    Yuhki Ohtsuka, TEN-NO SEIICHIRO
    第８回分子科学討論会, Sep. 2014, Japanese, 広島大学（東広島キャンパス）, モデル空間量子モンテカルロ法による高精度計算, Domestic conference
    Oral presentation

  • Fundamental aspects of explicitly correlated F12 electronic structure theory
    TEN-NO SEIICHIRO
    Current Topics in Theoretical Chemistry, Nha Trang Workshop 2014, Aug. 2014, English, Nha Trang, Viet Nam, Fundamental aspects of explicitly correlated F12 electronic structure theory, International conference
    [Invited]
    Invited oral presentation

  • Perspectives on explicitly correlated electronic structure theory
    TEN-NO SEIICHIRO
    IAQMS meeting, Jul. 2014, English, Villa Maria Serena in Menton, France, Perspectives on explicitly correlated electronic structure theory, International conference
    [Invited]
    Invited oral presentation

  • Some results from restrained denominator MP2-F12 and model space quantum Monte Carlo
    TEN-NO SEIICHIRO
    Low-scaling and Unconventional Electronic Structure Techniques (LUEST) 2014, Jun. 2014, English, Telluride, Colorado, USA, Some results from restrained denominator MP2-F12 and model space quantum Monte Carlo, International conference
    [Invited]
    Invited oral presentation

  • モデル空間量子モンテカルロ法による基底・励起状態のポテンシャルエネルギー曲線の計算
    Yuhki Ohtsuka, TEN-NO SEIICHIRO
    第17回理論化学討論会, May 2014, Japanese, 名古屋大学（東山キャンパス）ES総合館, Domestic conference
    Oral presentation

  • エネルギー分母を修正した二次の摂動論と分散相互作用系への適用
    OHNISHI Yu-ya, ISHIMURA Kazuya, TEN-NO Seiichiro
    第17回理論化学討論会, May 2014, Japanese, 名古屋市, Domestic conference
    Oral presentation

  • 超並列MP2-F12法による大規模分子の相互作用エネルギーの高精度計算
    OHNISHI Yu-ya, ISHIMURA Kazuya, NAGASE Shigeru, TEN-NO Seiichiro
    第4回 CMSI 研究会, Dec. 2013, Japanese, CMSI, 柏, Domestic conference
    Oral presentation

  • Model Space Quantum Monte Carlo method Hybrid Parallel Implementation and Some Applications
    OHTSUKA YUHKI, TEN-NO SEIICHIRO
    5th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry, Dec. 2013, English, 奈良, International conference
    Poster presentation

  • MP2-F12 Study of Interaction Energies of Large Molecules
    OHNISHI Yu-ya, TEN-NO Seiichiro
    CMSI International Symposium 2013, Oct. 2013, English, CMSI, Tokyo, International conference
    [Invited]
    Invited oral presentation

  • 超並列MP2-F12法による巨大分子の相互作用エネルギーの計算
    OHNISHI Yu-ya, TEN-NO Seiichiro
    TCCI 第４回研究会, Sep. 2013, Japanese, 岡崎市, Domestic conference
    Oral presentation

  • 超並列MP2-F12法による巨大分子の高精度計算
    OHNISHI Yu-ya, ISHIMURA Kazuya, TEN-NO Seiichiro
    第7回 分子科学討論会2013, Sep. 2013, Japanese, 分子科学会, 京都市, Domestic conference
    Poster presentation

  • Model space quantum Monte Carlo method II: Hybrid parallel programming and some applications
    OHTSUKA YUHKI, TEN-NO SEIICHIRO
    第7回 分子科学討論会, Sep. 2013, Japanese, 京都, Domestic conference
    Oral presentation

  • Model space quantum Monte Carlo method for full CI solutions of quasi-degenerate electronic states
    TEN-NO SEIICHIRO
    246th ACS National Meeting & Exposition, Sep. 2013, English, Indianapolis, Indiana,USA, International conference
    Oral presentation

  • Model space quantum Monte Carlo method for full CI solutions of quasi-degenerate electronic states
    TEN-NO SEIICHIRO
    Second Brock-Kobe Bilateral Workshop on Scientific Computation, Aug. 2013, English, Brock University, Canada, International conference
    Oral presentation

  • Stochastic determination of effective Hamiltonian for the full CI solution of quasi-degenerate electronic states
    TEN-NO SEIICHIRO
    7th Molecular Quantum Mechanics 2013, Electron Correlation: The Many-Body Problem at the Heart of Chemistry,, Jun. 2013, English, Lugano, Switzerland, International conference
    Oral presentation

  • The rational generator in explicitly correlated electronic structure theory
    TEN-NO SEIICHIRO
    Nicolaus Copernicus University, Mar. 2013, English, Nicolaus Copernicus University, International conference
    Oral presentation

  • Explicitly correlated electronic structure theory: relativistic and stochastic approaches
    TEN-NO SEIICHIRO
    University of Warsaw, 2013, English, University of Warsaw, International conference
    Oral presentation

  • ４成分相対論的MP2-F12法のHe様原子とAuH系への適用
    山木 大輔, TEN-NO SEIICHIRO
    第6回分子科学討論会, Sep. 2012, Japanese, 東京大学本郷キャンパス, Domestic conference
    Oral presentation

  • 露わに相関した三次の摂動エネルギーに関する理論的研究
    大西 裕也, TEN-NO SEIICHIRO
    第6回分子科学討論会, Sep. 2012, Japanese, 東京大学本郷キャンパス, Domestic conference
    Oral presentation

  • The rational generator in explicitly correlated electronic structure theory
    TEN-NO SEIICHIRO
    Theory and Applications in Computational Chemistry (TACC), Sep. 2012, English, International conference
    Oral presentation

  • RISM法を用いたN-acetylproline amideの円偏光二色性スペクトルに関する理論的研究
    北川裕也, 秋永宜伸, TEN-NO SEIICHIRO
    第6回分子科学討論会, Sep. 2012, Japanese, 東京大学本郷キャンパス, Domestic conference
    Poster presentation

  • Explicitly correlated perturbation theory using cusp conditions
    TEN-NO SEIICHIRO
    Molecular electronic structure at Troy, Sep. 2012, English, International conference
    Oral presentation

  • Recent advances in explicitly correlated electronic structure theory using cusp conditions
    TEN-NO SEIICHIRO
    the 2012 International Congress of Quantum Chemistry, Jun. 2012, English, International conference
    Oral presentation

  • F12 theory in conjunction with relativity and determinantal-based QMC method
    TEN-NO SEIICHIRO
    Low-scaling and Unconventional Electronic Structure Techniques (LUEST), Jun. 2012, English, Telluride, Colorado, USA, International conference
    Oral presentation

  • 露わに電子相関を考慮したスレーター行列式を用いたプロジェクタモンテカルロ(PMC-SD-F12)法による高精度計算
    大塚 勇起, TEN-NO SEIICHIRO
    第15回理論化学討論会, May 2012, Japanese, 仙台, Domestic conference
    Oral presentation

  • 水・有機溶媒・イオン液体をゲル化可能な新規超分子ゲル化剤の開発
    水口奈美, 宝得 一貴, 山木 大輔, 天能 精一郎, 中島一紀, 後藤雅宏, 水畑 穣, 丸山 達生
    化学工学会 第77年会, Mar. 2012, Japanese, 化学工学会, 東京都, Domestic conference
    Oral presentation

  • Explicitly correlated perturbation theory using cusp conditions
    TEN-NO SEIICHIRO
    Recent Advances in Many-Electron Theories (RAMET) II 2011, Dec. 2011, English, Puri, Orissa, India, International conference
    Oral presentation

  • Calculation of CD spectra and magnetic shielding ternsors of proteins with the generalized hybrid orbital (GHO) QM/MM method
    TEN-NO SEIICHIRO
    Prague workshop on theoretical chemistry, Sep. 2011, English, Prague, Czech Republic, International conference
    Oral presentation

  • 求積法を用いた超並列MP2計算手法の開発
    石村和也, TEN-NO SEIICHIRO
    第14回理論化学討論会, May 2011, Japanese, 岡山大学創立五十周年記念館, Domestic conference
    Oral presentation

  • QM/MM法を用いた生体分子の電子スペクトルに関する理論的研究
    北川 裕也, 秋永 宜伸, Jaewoon Jung, TEN-NO SEIICHIRO
    第14回理論化学討論会, May 2011, Japanese, 岡山大学創立五十周年記念館, Domestic conference
    Poster presentation

  • Recent advances in explicitly correlated F12 theory
    TEN-NO SEIICHIRO
    Pacifichem 2010, Dec. 2010, English, Hawaii, USA, International conference
    Oral presentation

  • QM/MM calculations of electronic properties of proteins
    TEN-NO SEIICHIRO
    Pacifichem 2010, Dec. 2010, English, Hawaii, USA, International conference
    Oral presentation

  • 相関因子を用いた高精度F12電子状態理論の発展
    TEN-NO SEIICHIRO
    日本物理学会 2010年秋季大会, Sep. 2010, Japanese, 大阪府立大学中百舌鳥キャンパス, Domestic conference
    Oral presentation

  • QM/MM-MP2法による生体タンパク質のNMR遮蔽定数の計算
    秋永宜伸, Jaewoon Jung, TEN-NO SEIICHIRO
    第4回分子科学討論会2010大阪, Sep. 2010, Japanese, 大阪大学豊中キャンパス, Domestic conference
    Oral presentation

  • New method for minimum energy path: Application to biological molecules
    Jaewoon Jung, 李 秀栄, 杉田 有治, TEN-NO SEIICHIRO
    第4回分子科学討論会2010大阪, Sep. 2010, Japanese, 大阪大学豊中キャンパス, Domestic conference
    Oral presentation

  • High-level quantum chemical methods: From atoms to biological molecules
    TEN-NO SEIICHIRO
    Univ. Paris, Sep. 2010, English, Univ. Paris, International conference
    Public discourse

  • Explicitly correlated methods using cusp conditions
    TEN-NO SEIICHIRO
    Århus university, Sep. 2010, English, Århus, Denmark, International conference
    Public discourse

  • Recent advances in explicitly correlated F12 theory
    TEN-NO SEIICHIRO
    The 3rd European Association for Chemical and Molecular Sciences (EuCheMS) Congress in Chemistry, Aug. 2010, English, Nürnberg, Germany, International conference
    Oral presentation

  • Explicitly correlated F12 methods using cusp conditions
    TEN-NO SEIICHIRO
    IX Girona Seminar, Jul. 2010, English, Girona, Spain, International conference
    Oral presentation

  • 蛋白質リン酸化酵素の触媒機構に関する理論的研究」第13回理論化学討論会, 2010年5月23日-25日,
    李秀栄, 今井 隆志, Jaewoon Jung, TEN-NO SEIICHIRO, 杉田 有治
    第13回理論化学討論会, May 2010, English, 北海道大学, Domestic conference
    Oral presentation

  • QM/MM法による生体分子を対象とした電子物性の計算
    秋永 宜伸, Jaewoon Jung, 川島 雪生, TEN-NO SEIICHIRO
    第13回理論化学討論会, May 2010, Japanese, 北海道大学, Domestic conference
    Oral presentation

  • New implementaiton of the reaction path determination in the generalized hybrid orbital (GHO) QM/MM method
    Jaewoon Jung, TEN-NO SEIICHIRO
    第13回理論化学討論会, May 2010, English, 北海道大学, Domestic conference
    Oral presentation

  • Explicitly-correlated equation-of-motion coulpled-cluster method for excited states: EE-EOM-CCSD(F12)
    Denis Bokhan, TEN-NO SEIICHIRO
    第13回理論化学討論会, May 2010, English, 北海道大学, Domestic conference
    Oral presentation

  • 超高速計算機による電子・分子レベルの生体系シミュレーション
    TEN-NO SEIICHIRO
    第１5回学術講演会「今日の大容量計算と医学のかかわり」, Mar. 2010, Japanese, 京都府立医大, Domestic conference
    [Invited]
    Invited oral presentation

  • Recent advances in explicitly correlated F12 theory
    TEN-NO SEIICHIRO
    Recent Advances in Many-electron theory 2010 (RAMET2010), Jan. 2010, English, Hotel Nest, Shankarpur, India, International conference
    Oral presentation

  • Simple avoidance of Pauli repulsion error and MP2 gradient in the generalized hybrid orbital (GHO) method
    Jaewoon Jung, TEN-NO SEIICHIRO
    The 4th Acian pacific conference of theoretical and computational chemistry, Dec. 2009, English, Port Dickson, Malaysia, International conference
    Oral presentation

  • Quantum mechanical/molecular mechanical (QM/MM) treatment of molecular electronic properties using generalized hybrid-orbital (GHO) method
    Yoshinobu Akinaga, TEN-NO SEIICHIRO
    The 4th Acian pacific conference of theoretical and computational chemistry, Dec. 2009, English, Port Dickson, Mal, International conference
    Oral presentation

  • On the treatment of many-electron integrals in F12 methods
    TEN-NO SEIICHIRO
    The 4th Asian pacific conference of theoretical and computational chemistry, Dec. 2009, English, Port Dickson, Malaysia, International conference
    Oral presentation

  • Explicitly-correlated equation-of-motion coupled-cluster method for ionized states
    Denis Bokhan, TEN-NO SEIICHIRO
    The 4th Acian pacific conference of theoretical and computational chemistry, Dec. 2009, English, Port Dickson, Malaysia, International conference
    Oral presentation

  • 物質系の高精度シミュレーション技術の発展：原子分子からタンパク質まで
    TEN-NO SEIICHIRO
    KOBE工学フォーラム, Nov. 2009, Japanese, 神戸商工会議所, Domestic conference
    [Invited]
    Invited oral presentation

  • 新規GHOとCC2法を用いた生体分子の励起状態計算
    川島 雪生, Jung Jaewoon, TEN-NO SEIICHIRO
    第3回分子科学討論会, Sep. 2009, Japanese, 名古屋大学, Domestic conference
    Poster presentation

  • コンピューターシミュレーションはどれくらい正確に物質科学を予測出来るか
    TEN-NO SEIICHIRO
    情報処理学会関西支部大会, Sep. 2009, Japanese, 神戸大学工学部, Domestic conference
    Oral presentation

  • Simple avoidance of Pauli repulsion error in the generalized hybrid orbital (GHO) method
    Jung Jaewoon, TEN-NO SEIICHIRO
    第3回分子科学討論会, Sep. 2009, English, 名古屋大学, Domestic conference
    Oral presentation

  • MP2-F12 method for open-shell systems with exact satisfaction of cusp conditions
    Denis Bokhan, TEN-NO SEIICHIRO
    第3回分子科学討論会, Sep. 2009, English, 名古屋大学, Domestic conference
    Oral presentation

  • GHO-CC2法による生体分子CDスペクトルの理論的研究
    秋永 宜伸, 川島 雪生, Jung Jaewoon, TEN-NO SEIICHIRO
    第3回分子科学討論会, Sep. 2009, Japanese, 名古屋大学, Domestic conference
    Oral presentation

  • Explicitly correlated wavefunctions using Slater-type geminals
    TEN-NO SEIICHIRO
    Budapest University of Technology and Economics, Sep. 2009, English, Budapest, Hungary, International conference
    Oral presentation

  • Explicitly correlated wavefunctions for open-shell molecules
    TEN-NO SEIICHIRO
    The 3rd Japan-Czech-Slovak joint symposium for theoretical/computational chemistry, Sep. 2009, English, Comenius university, Bratislava, Slovakia, International conference
    Oral presentation

  • Development of QM/MM methods for solvation and biological molecules
    TEN-NO SEIICHIRO
    Institut für Physikalische Chemie, Jul. 2009, English, Universität Karlsruhe, Karlsruhe, Germany, International conference
    Oral presentation

  • Cusp conditions and explicitly correlated wavefunctions
    TEN-NO SEIICHIRO
    Workshop on theoretical chemistry, Jul. 2009, English, Hotel Cap Roig, Platja d'Aro, Spain, International conference
    Oral presentation

  • Cusp conditions and explicitly correlated wavefunctions
    TEN-NO SEIICHIRO
    Institut für Physikalische Chemie, Jul. 2009, English, Universität Mainz, Maintz, Germany, International conference
    Oral presentation

  • 量子化学計算の最先端
    TEN-NO SEIICHIRO
    第126回物理化学セミナー, Jun. 2009, Japanese, 神戸大学瀧川記念学術交流会館, Domestic conference
    Oral presentation

  • The GHO-CC2 Method: Application to the Excited States of Biomolecular Systems
    Yukio Kawashima, Jaewoon Jung, TEN-NO SEIICHIRO
    The XIIIth International Congress of Quantum Chemistry (ICQC), Jun. 2009, English, Helsinki, Finland, International conference
    Poster presentation

  • QM/MM study on the reversible phosphorylation catalyzed by Phosphoserine Phosphatase (PSP)
    Suyong Re, Jaewoon Jung, TEN-NO SEIICHIRO, Yuji Sugita
    The XIIIth International Congress of Quantum Chemistry (ICQC), Jun. 2009, English, Helsinki, Finland, International conference
    Poster presentation

  • MP2-F12 method for open-shell systems with exact satisfaction of cusp conditions
    Denis Bokhan, TEN-NO SEIICHIRO
    The XIIIth International Congress of Quantum Chemistry (ICQC),, Jun. 2009, English, Helsinki, Finland, International conference
    Poster presentation

  • ２段階リン酸転移を含む触媒反応サイクルのQM/MM計算
    李秀栄, Jaewoon Jung, TEN-NO SEIICHIRO, 杉田有 治
    第12回理論化学討論会, May 2009, Japanese, 東京大学本郷キャンパス武田ホール, International conference
    Poster presentation

  • 高精度F12理論の最近の発展
    TEN-NO SEIICHIRO
    特定領域研究「実在系の分子理論」第４回公開シンポジウム, May 2009, Japanese, 東京大学本郷キャンパス武田ホール, Domestic conference
    Oral presentation

■ Affiliated Academic Society
  • The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC)
    2017 - Present

  • The world Association of Theoretical and Computational Chemists (WATOC)
    2014 - Present

  • International Academy of Quantum Molecular Science (IAQMS)
    Jun. 2012 - Present

  • 分子科学会

  • 日本化学会

■ Research Themes
  • Accurate theoretical method for bulk solids and surfaces based on quantum embedding and correlated electronic structure methods
    天能 精一郎
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A), Grant-in-Aid for Scientific Research (A), Kobe University, Apr. 2022 - Mar. 2026

  • 「富岳」を活用した革新的光エネルギー変換材料の実現
    中嶋 隆人, 天能 精一郎, 藤井 幹也, 山下 晃一
    文科省, 「富岳」成果創出加速プログラム, Sep. 2021 - Mar. 2026

  • 強相関分子科学に指向した決定論と確率論の融合による電子状態計算フロンティア
    天能 精一郎
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A), Grant-in-Aid for Scientific Research (A), Kobe University, Apr. 2018 - Mar. 2022
    モデル空間量子モンテカルロ法で用いるイニシエーター近似は、打ち切ったCI展開と同様のサイズ矛盾なイニシエーター誤差を引き起こす。このイニシエーター誤差に対してBluntが提案した二次エプスタイン・ネスベット摂動補正を、三次摂動まで拡張しサンプリングを改良した手法の開発を行った。水や窒素分子などに対し手法の検証を行い、その有効性を確認した。以上の結果をJ. Chem. Phys.誌に発表した。
    完全クラスター展開法については、昨年度に引き続きFCCR法からの二次摂動であるFCCR(2)法の実装を行い、当該部分の開発を完了した。その応用として、厳密解に近い有機半導体のスピンギャップやモデル銅酸化物の異性化エネルギーの計算を行った。また、主要理論開発グループとの国際共同研究としてペンゼンの基底状態エネルギーのベンチマークに適用し、他の競合する手法と比較して高い有効性を示した。以上の成果はインパクトファクターの高いJ. Phys. Chem. Lett.誌における二編の論文として発表を行った。
    スピン射影HF法については二次収束の手法を実装し、遷移金属化合物における収束性が著しく向上することに成功した。

  • エネルギーの高効率な創出、変換・貯蔵、利用の新規基盤技術の開発: 新エネルギー源の創出・確保 – 太陽光エネルギー
    天能 精一郎
    文科省, ポスト「京」で重点的に取り組むべき社会的・科学的課題（重点課題）, 2015 - 2020, Principal investigator
    Competitive research funding

  • Advanced generation of molecular orbital program towards spectroscopic accuracy
    TEN-NO Seiichiro
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), Kobe University, Apr. 2011 - Mar. 2015
    Woking equations and optimized code for higher order coupled cluster methods are automatically generated using the strings representations of diagrams. We also developed 4-component relativistic MP2-F12 and novel MP3-F12 based on an extended rational generator. In order to apply the F12 methods to large molecules, we performed massively parallel implementations exploiting molecular numerical integrations, and the code is extended to the second order Dyson-F12 and restrained denominator (RD) MP2-F12 for accurate ionization and interaction energies of nano-molecules. We also developed the model space quantum Monte Carlo method for arbitrary electronic excited states.

  • 重点課題２：電子状態・動力学・熱揺らぎの融和と分子理論の新展開
    天能 精一郎, 他
    文科省, 高性能汎用計算機高度利用事業補助金, 戦略プログラム分野２新物質・エネルギー創成, 2011 - 2015, Principal investigator
    Competitive research funding

  • Combined Electronic Structure Theory of Relativity, quasi-degeneracy, and Electron Correlation Oriented Towards Electric and Magnetic phenomena in molecules
    HADA Masahiko, TENNO Seiichiro, NAKANO Haruyuki, YANAI Takeshi
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Challenging Exploratory Research, Grant-in-Aid for Challenging Exploratory Research, Tokyo Metropolitan University, 2012 - 2012
    In this research project, we developed the electronic structure theories and methods which can applied to quasi-degenerate systems, relativistic and dynamic electron-correlation problems, and executed some fundamental researches of molecularproperties in electric and magnetic substances.Ten-no developed a four-component relativistic MP2-F12 method to treat molecules with heavy elements accurately. He investigated the short-range behavior of electrons based on the direct perturbation theory and applied a kinetically-balanced relativistic geminal basis to multi-electronic systems for the first time. Furthermore, Ten-no proposed a new quantum Monte Carlo (QMC) method to treat quasi-degenerate and excited sates of strongly correlated systems. He developed the model space QMC (MSQMC) method to determine an effective Hamiltonian stochastically. MSQMC transcends the limitation of the standard ab initio methods.Nakano developed the relativistic occupation restricted multiple active space multiconfiguratoinal self-consistent field method (ORMAS-SCF) method and second-order perturbation theory based on it. He applied them to the excited states of rear-earth and transition metal compounds as model complexes of magnetic or electroluminescentmaterials. He also made a systematic investigation on the effect of the negative energy spinors in order to estimate the methods including the highly relativistic effects.Hada combined the many-electron Infinite-order Douglas-Kroll-Hess ()IODKH) method with the SAC-CI method which is an accurate electronic structure method for excited states. He applied this method to molecular magnetic properties of heavy-metal complexes.Yanai developed ab initio density matrix renormalization group (DMRG) method to achieve high accuracy electronic structure calculations for molecular systems containing heavy elements. As its practical application, the DMRG method was applied for the study of the electronic structures of multi-nuclear transition metal complexes. Our calculations provided detailed theoretical analysis of oxidation states of metal sites where there are considerable difficulties in interpreting experimental observations. In addition, the method to incorporate the spin-orbit effects, typically arising in heavy metal systems, into the DMRG wave function was developed.

  • 生体系の高精度計算に適した階層的量子化学計算システムの構築
    天能 精一郎, 中野 晴之, Henrik Koch, 波田 雅彦, 倭 剛久, 杉田 有治, Cheol H. Choi, 藤井 浩, 依田 隆夫
    科学技術振興事業団, 戦略的創造研究推進事業チーム型研究 CREST, マルチスケール・マルチフィジックス現象の統合シミュレーション領域, Oct. 2005 - Mar. 2011, Principal investigator

  • 天能 精一郎
    特別研究員奨励費, 2009, Principal investigator
    Competitive research funding

  • Developments and applications of molecular orbital theories involving the complete basis set effects
    TEN-NO Seiichiro, YASUDA Koji
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), Nagoya University, 2001 - 2003
    1. We developed explicitly correlated methods based on the similarity transformed Hamiltonian. The convergence of electron correlation is improved significantly in the second order perturbation theory and the linearized coupled cluster method. 2. We proposed a rational generator for the s-and p-wave cusp conditions and applied it to the second order perturbation theory. The density fitting and numerical integration techniques for three-electron integrals are also developed and proved to be more efficient than the conventional RI approximation. The method is successfully applied to the calculation of various reaction enthalpies. 3. Positronium atoms are calculated with explicitly correlated methods. It is shown that the present method estimates positron affinities more accurately than the orbital-based perturbation theory. 4. We developed a first principle quantum/classical mechanical (QM/MM) method. By the use of an effective Hamiltonian based on the minimum energy principle, the double-counting and boundary problems are avoided. The way to extend the QM/MM method to conjugated systems at correlated levels is clarified. 5. A general way to determine the model Hamiltonian is proposed. The model Hamiltonian gives the same excitation energies and density matrix for an approximation of the true Hamiltonian. We applied the method to the Hubbard Hamiltonian for the iso-nuclear diatomic molecule to reproduce the electron correlation accurately.

  • 一般的な励起状態と化学反応の基礎理論
    天能 精一郎
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Priority Areas (A), Grant-in-Aid for Scientific Research on Priority Areas (A), Nagoya University, 2000 - 2001
    1)相似変換によりポテンシャルの発散を取り除かれた有効ハミルトニアンを用いた分子軌道プログラムの開発を行った。相関因子の指数部は、短距離でKatoのカスプ条件を満たし、長距離では急速に減衰する性質をもっている。この様な相関因子を用いる事により、短距離相関の記述に必要な高い角運動量指数を含む基底関数が露には必要と無くなり、相関誤差を大幅に減少させる事が出来るというのが本手法の本質である。昨年度開発された擬軌道と双直交基底による二次の摂動論に加え、本年度は、線形化された短参照結合クラスター理論と多参照摂動理論のプログラム開発を行った。代表的な10電子系(CH_4,NH_3,H_2O,HF,Ne)についても同様の計算を行った所、全ての場合に全エネルギーで2-3kcal/mol誤差内の結果を得る事が出来た。 2)角度依存性を含む分子内相関関数を導入した部分波展開による積分方程式理論により相互作用点の理論と分子OZ方程式の関係が明らかになり、角度関数を球展開で打ち切ったと見なされるRISM理論に対しても妥当な自由エネルギー標識が導かれた。本年度は、この部分波基底を用いた積分方程式理論のエンジンとなる分子内相関関数の球面調和関数展開、球ベッセル変換および各相互作用点からの寄与の各運動量合成のプログラムを開発し、低密度極限における原子-分子相関関数の計算に応用した。各種アルコール、炭化水素、ジペプチド等に応用し、非常に高速に厳密な相関関数を計算出来る事が示された。

  • 一般的な励起状態と化学反応の基礎理論
    天能 精一郎
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Priority Areas (A), Grant-in-Aid for Scientific Research on Priority Areas (A), Nagoya University, 1999 - 1999
    1、単参照結合クラスター理論に基づく有効ハミルトニアンを用いた多参照応答理論の開発を行った。0体から2体までの全ての項と3体の線形部分を含んだ有効ハミルトニアンを生成し、ユニタリー群基底を用いて励起状態の計算を行った。二原子分子系の計算では、Inner-valenceの多電子励起状態と、Outer-valenceのRydberg性の高い一電子励起状態をバランス良く記述できる事が示された。したがって、結合クラスター線形応答理論と多参照配置間相互作用法との両方の利点を兼ね備えた強力な励起状態計算法である事が確認された。更に、状態普遍多参照結合クラスター理論からの線形応答理論を定式化し、Outer-valence励起状態が全てのInner-valence励起状態に対してSize-intensiveである事を示した。 2、溶液内化学反応を取り扱うための新しい積分方程式理論を定式化した。分子間相関関数を部分波で展開し、部分波を関係付ける部分Ornstein-Zernike方程式を導出した。又、厳密なHelmholtz自由エネルギー標識を得、従来用いられているRISM/HNC自由エネルギー標識が、仮想的なレプリカ点の数に対して単調増加する物理的でない項を含んでいる事を示した。 3、単参照結合クラスター理論に基づいた静的構造因子の計算プログラムの開発を行い実験との比較を行った。系が大きくなるに従い、単参照配置間相互作用法と比較した改善が顕著になり、二電子的な分子性質に電子相関の大きさに対する無矛盾性が重要である事を示した。

  • Molecular Spectroscopy and Chemical Reactions of Molecular Clusters : Computational Studies
    IWATA Suehiro, NANBU Shinko, TAKAMI Toshiya, AOYAGI Mutsumi, TEN-NO Seiichiro, IKEGAMI Tsutomu
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A), Grant-in-Aid for Scientific Research (A), OKAZAKI NATIONAL RESEARCH INSTITUTES, 1997 - 1998
    1) The noble structures of water cluster anions (H2O)n- were found in a series of ab initio molecular orbital calculations. The excess electron is trapped under the electrostatic field of HO bonds of water molecules. The similar structure was found in the water cluster complexes with the group 1 metal atom, M(HィイD22ィエD2O)ィイD2nィエD2 (n≧4). In the complexes, the metal atom is ionized, and the ejected electron is trapped within HO bonds. The ionization threshold of the complexes are size-independent as well as metal-independent. 2) The coupling of the OH stretching with the intermolecular O-X stretching and O-X-H bending was examined for XィイD1-ィエD1(HィイD22ィエD2O) complex anions (X=F, Cl, Br and I). The observed vibrational bands for X=Cl are assigned if the internal energy of the anions is high. 3) By combining the multicanonical sampling for Monte-Carlo simulation, the reweighting technique and the ab initio MO calculations, the temperature dependence of averaged structures of water dimers was examined. A few changes of the dominant structures were found. At high temperature, the structures similar to the transition states, which are entropy-favored, are dominant. The technique was applied for successfully assigning the photoelectron spectrum of SiィイD22ィエD2CィイD22ィエD2ィイD1-ィエD1, which was recently experimentally reported.

  • 遷移金属の電子構造研究のための理論開発と応用
    天能 精一郎
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Encouragement of Young Scientists (A), Grant-in-Aid for Encouragement of Young Scientists (A), Okazaki National Research Institutes, 1997 - 1997

  • 有機超伝導体の電子状態と超伝導機構の研究
    谷村 吉隆, 富田 憲一, 天能 精一郎
    Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Priority Areas, Grant-in-Aid for Scientific Research on Priority Areas, Okazaki National Research Institutes, 1995 - 1995
    κ型BEDT-TTF系の1量体、2量体、4量体の電子状態を非経験的分子軌道法に基づき計算し、その有効ハミルトニアンを求めた。まず、1量体については、制限付きハートリー・フォック法を用い、1量体イオン(電子を半分抜いた)については、制限付き開殻ハートリー・フォック法を用いて、構造最適化まで行い計算した。得られた構造は、κ-ET2Cu(NCS)2や、κ-ET2Cu[N(CN)2]Br、β-ET213等のX線の実験データと比較してよい一致を見た。次に-電子を抜いた最近接の二量体分子の電子状態を、制限付きハートリー・フォック法を用いて計算した。この計算結果から求められたトランスファー積分は、ヒュッケル法で求められた結果とよい一致を見た。ダイマー間のトランスファー積分を計算するため、さらに最近接、第二、第三近接の4量体の電子状態を、制限付きハートリー・フォック法で計算した。全軌道の軌道最適化を行い、そのうちHOMO1からHOMO4の軌道を用いて局在分子軌道を構成し、1電子、2電子積分を計算し、κ型BEDT-TTF系の有効ハミルトニアンの構築を行った。構成されたハミルトニアンのCI計算を行いて固有状態、固有値を求め、その基底状態、第一励起状態について調べた結果、ホールの励起状態が非常に相関が強い系である事が調べられた。

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