• English
  • 土持 崇嗣

    神戸大学大学院システム情報学研究科
    准教授

    国立研究開発法人 科学技術振興機構
    さきがけ研究者 (兼)
    創発研究者 (研究開始猶予制度利用中)
    tsuchimochi[@]gmail.com

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    学歴

    ライス大学

    Ph. D. (Chemistry) 2012年5月

    指導教員 Prof. Gustavo E. Scuseria

    早稲田大学

    学士 2007年3月

    指導教員 中井 浩巳 教授

    職歴

    神戸大学

    准教授 2020年12月 - 現在
    講師 2018年4月 - 2020年11月
    特命助教 2015年5月- 2018年3月

    国立研究開発法人 科学技術振興機構

    さきがけ研究者 2020年10月 - 2024年3月

    マサチューセッツ工科大学

    博士研究員 2012年5月 - 2015年4月

    早稲田大学

    嘱託 2007年4月 - 2007年5月

    表彰

    令和4年度 優秀若手研究者賞 (神戸大学) 2022年

    前之園記念若手優秀論文賞 (神戸大学) 2022年

    第1回理論化学会奨励賞 (理論化学会) 2020年

    第12回分子科学会奨励賞 (分子科学会) 2019年

    Lodieska Stockbridge Vaughn Fellowship (ライス大学) 2011年 - 2012年

    Travel Award (The Seventh Congress of the International Society for Theoretical Chemical Physics) 2011年

    Harry B. Weiser Research Award (ライス大学) 2011年

    Stephen C. Hoffman Award (ライス大学) 2009年

    卒業論文発表賞 (早稲田大学) 2007年

    味の素奨学金 2006年

    早稲田カード奨学金 (早稲田大学) 2004年 - 2006年

    発表論文

    38. "Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation"
    E. Xu, Y. Shimomoto, S. L. Ten-no, and T. Tsuchimochi
    submitted. (arXiv:2310.03954)
    37. "Multi-state quantum simulations via model-space quantum imaginary time evolution"
    T. Tsuchimochi, Y. Ryo, S. C. Tsang, and S. L. Ten-no
    npj Quantum Inf. 9 (2023) 113.
    36. "Quantum Inverse Algorithm via Adaptive Variational Quantum Linear Solver: Applications to General Eigenstates"
    T. Yoshikura, S. L. Ten-no, and T. Tsuchimochi
    J. Phys. Chem. A 127 (2023) 6577-6592.
    35. "Characterization of Planar Defect in Layered Perovskite Photocatalyst Y2Ti2O5S2 by Electron Microscopy and First-Principles Calculations"
    M. Nakabayashi, K. Nishiguchi, X. Liang, T. Hisatomi, T. Takata, T. Tsuchimochi, N. Shibata, K. Domen, and S. L. Ten-no
    J. Phys. Chem. C 127 (2023) 7887-7893.
    34. "Improved algorithms of quantum imaginary time evolution for ground and excited states of molecular systems"
    T. Tsuchimochi, Y. Ryo, S. L. Ten-no, and K. Sasasako
    J. Chem. Theory Comput. 19 (2023) 503-513.
    33. " Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems"
    T. Tsuchimochi, M. Taii, T. Nishimaki, and S. L. Ten-no
    Phys. Rev. Research 4 (2022) 033100.
    32. "Binary dopant segregation enables hematite-based heterostructures for highly efficient solar H2O2 synthesis"
    Z. Zhang, T. Tsuchimochi, T. Ina, Y. Kumabe, S. Muto, K. Ohara, H. Yamada, S. L. Ten-no, and T. Tachikawa
    Nat. Commun. 13 (2022) 1499.
    31. "First Principles Investigation on the Heterostructure Photocatalyst Comprising BiVO4 and Few-Layer Black Phosphorus"
    T. Tsuchimochi, K. Takaoki, K. Nishiguchi, and S. L. Ten-no
    J. Phys. Chem. C 125 (2021) 21840-21850.
    30. "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package"
    E. Epifanovsky et al.
    J. Chem. Phys. 155 (2021) 084801.
    29. "Improved description and efficient implementation of spin-projected perturbation theory for practical applications"
    T. Tsuchimochi, K. Yoshimura, Y. Shimomoto, and S. L. Ten-no
    J. Chem. Theory Comput. 17 (2021) 3471-3482.
    28. "Spin-projection for quantum computation: A low-depth approach to strong correlation"
    T. Tsuchimochi, Y. Mori, and S. L. Ten-no
    Phys. Rev. Research 2 (2020) 043142.
    27. "Second-order perturbation theory with spin-symmetry projected Hartree-Fock"
    T. Tsuchimochi and S. L. Ten-no
    J. Chem. Theory Comput. 15 (2019) 6688-6702.
    26. "Extending spin-symmetry projected coupled-cluster to large model spaces using an iterative null-space projection technique"
    T. Tsuchimochi and S. L. Ten-no
    J. Comp. Chem. 40 (2019) 265-278. [Special Issue: Memorial Festschrift for Keiji Morokuma]
    25. "Orbital-invariant spin-extended approximate coupled-cluster for multi-reference systems"
    T. Tsuchimochi and S. L. Ten-no
    J. Chem. Phys. 149 (2018) 044109.
    24. "Computational Design Principles of Two-Center First-Row Transition Metal Oxide Oxygen Evolution Catalysts"
    M. G. Mavros, J. J. Shepherd, T. Tsuchimochi, A. R. McIsaac, and T. Van Voorhis
    J. Phys. Chem. C 121 (2017) 15665-15674.
    23. "Bridging single- and multi-reference domains for electron correlation: Spin-extended coupled pair approximation"
    T. Tsuchimochi and S. Ten-no
    J. Chem. Theory Comput. 13 (2017) 1667-1681.
    22. "General technique for analytical derivatives of post-projected Hartree-Fock"
    T. Tsuchimochi and S. Ten-no
    J. Chem. Phys. 146 (2017) 074104.
    21. "Bootstrap embedding: An internally consistent fragment-based method"
    M. Welborn, T. Tsuchimochi, and T. Van Voorhis
    J. Chem. Phys. 145 (2016) 074102.
    20. "Black-box description of electron correlation with spin-extended configuration interaction model: Implementation and Assessment" (ACS Editor's Choice)
    T. Tsuchimochi and S. Ten-no
    J. Chem. Theory Comput. 12 (2016) 1741-1759.
    19. "Communication: Configuration Interaction Combined With Spin-Projection For Strongly Correlated Molecular Electronic Structures"
    T. Tsuchimochi and S. Ten-no
    J. Chem. Phys. 144 (2016) 011101.
    18. "Spin-Flip Configuration Interaction Singles with Exact Spin-Projection: Theory and Applications to Strongly Correlated Systems"
    T. Tsuchimochi
    J. Chem. Phys. 143 (2015) 144114.
    17. "Density matrix embedding in an antisymmetrized geminal power bath"
    T. Tsuchimochi, M. Welborn, and T. Van Voorhis
    J. Chem. Phys. 143 (2015) 024107.
    (†Equal contributions.)
    16. "Time-dependent projected Hartree-Fock"
    T. Tsuchimochi and T. Van Voorhis
    J. Chem. Phys. 142 (2015) 124103.
    15. "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package"
    Y. Shao et al.
    Mol. Phys. 113 (2015) 184.
    14. "Extended Møller-Plesset perturbation theory for dynamical and static correlations"
    T. Tsuchimochi and T. Van Voorhis
    J. Chem. Phys. 141 (2014) 164117.
    13. "What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?"
    M. G. Mavros, T. Tsuchimochi, T. Kowalczyk, A. McIsaac, L.-P. Wang, and T. Van Voorhis
    Inorg. Chem. 53 (2014) 6386.
    12. "Analytic energy gradients for constrained DFT-configuration interaction"
    B. Kaduk, T. Tsuchimochi, and T. Van Voorhis
    J. Chem. Phys. 140 (2014) 18A503.
    11. "Excitation energies and Stokes shifts from a restricted open-shell Kohn- Sham approach"
    T. Kowalczyk, T. Tsuchimochi, P.-T. Chen, L. Top, and T. Van Voorhis
    J. Chem. Phys. 138 (2013) 164101.
    10. "Projected Hartree-Fock theory"
    C. A. Jimenez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria
    J. Chem. Phys. 136 (2012) 164109.
    9. "Constrained-Pairing Mean-Field Theory. V. Triplet pairing formalism"
    J. K. Ellis, C. A. Jimenez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria
    J. Chem. Phys. 135 (2011) 034112.
    8. "Constrained active space unrestricted mean-field methods for controlling spin contamination"
    T. Tsuchimochi and G. E. Scuseria
    J. Chem. Phys. 134 (2011) 064101.
    7. "Communication: ROHF theory made simple"
    T. Tsuchimochi and G. E. Scuseria
    J. Chem. Phys. 133 (2010) 141102.
    6. "Constrained-Pairing Mean-Field Theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory"
    T. Tsuchimochi, Thomas M. Henderson, G. E. Scuseria, and A. Savin
    J. Chem. Phys. 133 (2010) 134108.
    5. "Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities"
    T. Tsuchimochi, G. E. Scuseria, and A. Savin
    J. Chem. Phys. 132 (2010) 024111.
    4. "Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals"
    G. E. Scuseria and T. Tsuchimochi
    J. Chem. Phys. 131 (2009) 164119.
    3. "Strong correlations via constrained-pairing mean-field theory"
    T. Tsuchimochi and G. E. Scuseria
    J. Chem. Phys. 131 (2009) 121102.
    2. "Density Functional Study on Core Ionization Spectra of Cytidine and Its Fragments"
    A. Thompson, S. Saha, F. Wang, T. Tsuchimochi, A. Nakata, Y. Imamura, and H. Nakai
    Bull. Chem. Soc. Jpn. 82 (2009) 187.
    1. "Application of the Sakurai-Sugiura Projection Method to Core-Excited-State Calculation by Time-Dependent Density Functional Theory"
    T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, and H. Nakai
    J. Comput. Chem. 29 (2008) 2311.

    総説・解説

    1. "スピン対称性の破れと復元による電子相関への系統的アプローチ"
    土持 崇嗣
    Mol. Sci. 14 (2020) A0109.

    招待講演


    2024 "Low cost methods for strongly correlated chemistry based on spin-symmetry breaking and restoration"
    日本化学会第104春季年会 アジア国際シンポジウム, 日本大学船橋キャンパス, 千葉
    2023 "Recent developments of quantum algorithms for excited states"
    17th International Congress of Quantum Chemistry (ICQC), Bratislava, Slovakia
    "Quantum Imaginary Time Evolution for Ground and Excited States"
    The 10th conference of the Asia-Pacific Association of Theoretical and Computational Chemists, Quy Nhon, Vietnam
    "人工光合成触媒の理解を目指した半導体表面計算"
    スーパーコンピュータワークショップ2022「複雑電子系の理論・計算科学」,分子科学研究所 (オンライン)
    2022 "物質科学のための次世代量子化学計算"
    第2回光散乱透視学セミナー,神戸大学次世代光散乱イメージング科学研究センター
    "光化学反応の理解を目指した計算化学的アプローチ"
    神戸大学先端融合研究環 開拓プロジェクト 「階層縦断的アプローチによる革新的光エネルギー変換系の開拓」最終シンポジウム
    "Hybrid Classical-Quantum Algorithms for Quantum Chemistry"
    The 5th China-Japan-Korea Workshop on Theoretical and Computational Chemistry (オンライン)
    2021 "Quantum spin-projection in variational quantum computing"
    Pacifichem 2021 ("Quantum Monte Carlo and Quantum Information" session) 2021, Honolulu, Hawaii (オンライン)
    "Understanding the photocatalytic mechanism in the Z-scheme of BiVO4 and few-layer black phosphorus"
    EU-Japan workshop on HPC-based material sciences (オンライン)
    "スピン射影演算子を用いた縮退系のための電子状態理論の開発"
    第15回分子科学討論会 (オンライン)
    "対称性の破れと復元による新規な波動関数理論の系統的開発"
    第23回理論化学討論会 (オンライン)
    2020 "Recovering spin symmetry in classical and quantum computers"
    5th Low-scaling and Unconventional Electronic Structure Techniques Conference (LUEST) 2020, Telluride, Colorado (オンライン)
    2019 "波動関数対称性の破れとエンタングルメント"
    量子化学と量子情報・量子生命の接点, 大阪大学, 大阪
    "Second-order perturbation theory with spin-projected Hartree-Fock"
    APATCC 2019, Sydney
    "正しいスピン描像を持った遷移金属錯体の電子状態計算"
    研究会「計算生命科学」, 神戸大学, 神戸
    2018 "スピン射影演算子を露わに取り入れた 電子相関理論の開発"
    『自然科学における階層と全体』セミナー, 自然科学研究機構分子科学研究所, 岡崎
    "Recent progress on the development of spin-projected methods into the weakly correlated regime"
    4th Low-scaling and Unconventional Electronic Structure Techniques Conference (LUEST) 2018, Telluride, Colorado
    2017 "Correlated electronic structure methods based on spin-projection for radical systems"
    The 254th ACS National Meeting, Washington, DC
    2016 "対称性の破れと復元による効率的な静的電子相関記述の試み"
    第3会電子状態理論シンポジウム, 早稲田大学, 東京
    "Correlated wave functions from spin-extended Hartree-Fock"
    EMN Meeting on Computation and Theory 2016, Las Vegas, Nevada
    "Effective Multi-Reference Configuration Interaction from spin-projected HF"
    3rd Low-scaling and Unconventional Electronic Structure Techniques Conference (LUEST) 2016, Telluride, Colorado
    2015 "Constrained Density Functional Theory and beyond"
    Department of Chemistry, Boston University, Massachusetts
    2014 "Controlling spin-contamination in unrestricted Hartree-Fock"
    Department of Mechanical Engineering, Stanford University, California
    2010 "Constrained Active Space Unrestricted Mean-Field Methods for Controlling Spin-Contamination"
    Department of Chemistry and Biochemistry, Waseda University, Tokyo