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. |
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. |
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 |