Publications

Original Articles

1. “Double Configuration Interaction Singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation“
   T. Tsuchimochi
   arXiv: 2410.09912 (2024).
2. “Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation“
   E. Xu, Y. Shimomoto, S. L. Ten-no, and T. Tsuchimochi
   J. Phys. Chem. A 128, 2507-2021 (2024).
3. “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, 113 (2023).
4. “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, 6577-6592 (2023).
5. “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, 7887-7893 (2023).
6. “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, 503-513 (2023).
7. “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, 033100 (2022).
8. “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, 1499 (2022).
9. “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, 21840-21850 (2021).
10. “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, 084801 (2021).
11. “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, 3471-3482 (2021).
12. “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, 043142 (2020).
13. “Second-order perturbation theory with spin-symmetry projected Hartree-Fock“
    T. Tsuchimochi and S. L. Ten-no
    J. Chem. Theory Comput. 15, 6688-6702 (2019).
14. “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, 265-278 (2019). [Special Issue: Memorial Festschrift for Keiji Morokuma]
15. “Orbital-invariant spin-extended approximate coupled-cluster for multi-reference systems“
    T. Tsuchimochi and S. L. Ten-no
    J. Chem. Phys. 149, 044109 (2018).
16. “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, 15665-15674 (2017).
17. “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, 1667-1681 (2017).
18. “General technique for analytical derivatives of post-projected Hartree-Fock“
    T. Tsuchimochi and S. Ten-no
    J. Chem. Phys. 146, 074104 (2017).
19. “Bootstrap embedding: An internally consistent fragment-based method“
    M. Welborn, T. Tsuchimochi, and T. Van Voorhis
    J. Chem. Phys. 145, 074102 (2016).
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, 1741-1759 (2016).
21. “Communication: Configuration Interaction Combined With Spin-Projection For Strongly Correlated Molecular Electronic Structures“
    T. Tsuchimochi and S. Ten-no
    J. Chem. Phys. 144, 011101 (2016).
22. “Spin-Flip Configuration Interaction Singles with Exact Spin-Projection: Theory and Applications to Strongly Correlated Systems“
    T. Tsuchimochi
    J. Chem. Phys. 143, 144114 (2015).
23. “Density matrix embedding in an antisymmetrized geminal power bath“
    T. Tsuchimochi†, M. Welborn†, and T. Van Voorhis
    J. Chem. Phys. 143, 024107 (2015).
    (†Equal contributions.)
24. “Time-dependent projected Hartree-Fock“
    T. Tsuchimochi and T. Van Voorhis
    J. Chem. Phys. 142, 124103 (2015).
25. “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package“
    Y. Shao et al.
    Mol. Phys. 113, 184 (2015).
26. “Extended Møller-Plesset perturbation theory for dynamical and static correlations“
    T. Tsuchimochi and T. Van Voorhis
    J. Chem. Phys. 141, 164117 (2014).
27. “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, 6386 (2014).
28. “Analytic energy gradients for constrained DFT-configuration interaction“
    B. Kaduk, T. Tsuchimochi, and T. Van Voorhis
    J. Chem. Phys. 140, 18A503 (2014).
29. “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, 164101 (2013).
30. “Projected Hartree-Fock theory“
    C. A. Jimenez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria
    J. Chem. Phys. 136, 164109 (2012).
31. “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, 034112 (2011).
32. “Constrained active space unrestricted mean-field methods for controlling spin contamination“
    T. Tsuchimochi and G. E. Scuseria
    J. Chem. Phys. 134, 064101 (2011).
33. “Communication: ROHF theory made simple“
    T. Tsuchimochi and G. E. Scuseria
    J. Chem. Phys. 133, 141102 (2010).
34. “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, 134108 (2010).
35. “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, 024111 (2010).
36. “Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals“
    G. E. Scuseria and T. Tsuchimochi
    J. Chem. Phys. 131, 164119 (2009).
37. “Strong correlations via constrained-pairing mean-field theory“
    T. Tsuchimochi and G. E. Scuseria
    J. Chem. Phys. 131, 121102 (2009).
38. “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, 187 (2009).
39. “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, 2311 (2008).