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[BBC+26]

Nathan A. Baker, Brian Bilodeau, Chi Chen, Yingrong Chen, Marco Eckhoff, Alexandra Efimovskaya, Piero Gasparotto, Puck van Gerwen, Rushi Gong, Kevin Hoang, Zahra Hooshmand, Andrew J. Jenkins, Conrad S. N. Johnston, Run R. Li, Jiashu Liang, Hongbin Liu, Alexis Mills, Maximilian M"orchen, George Nishibuchi, Chong Sun, Bill Ticehurst, Matthias Troyer, Jan P. Unsleber, Stefan Wernli, David B. Williams-Young, and Boqin Zhang. QDK/Chemistry: a modular toolkit for quantum chemistry applications. arXiv, 2026. URL: https://arxiv.org/abs/2601.15253, doi:10.48550/arXiv.2601.15253.

[BT15]

Katharina Boguslawski and Paweł Tecmer. Orbital entanglement in quantum chemistry. International Journal of Quantum Chemistry, 115(19):1289–1295, 2015. doi:10.1002/qua.24832.

[BP93]

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[BGMT17]

Sergey Bravyi, Jay M. Gambetta, Antonio Mezzacapo, and Kristan Temme. Tapering off qubits to simulate fermionic Hamiltonians. arXiv preprint arXiv:1701.08213, 2017. doi:10.48550/arXiv.1701.08213.

[BK02]

Sergey B. Bravyi and Alexei Yu. Kitaev. Fermionic quantum computation. Annals of Physics, 298(1):210–226, 2002. doi:10.1006/aphy.2002.6254.

[Cam19]

Earl Campbell. Random compiler for fast Hamiltonian simulation. Physical Review Letters, 123(7):070503, 2019. doi:10.1103/PhysRevLett.123.070503.

[CST+21]

Andrew M. Childs, Yuan Su, Minh C. Tran, Nathan Wiebe, and Shuchen Zhu. Theory of Trotter error with commutator scaling. Physical Review X, 11(1):011020, 2021. URL: https://arxiv.org/abs/1912.08854, doi:10.1103/PhysRevX.11.011020.

[DJSW07]

M. Dobsicek, G. Johansson, V. Shumeiko, and G. Wendin. Arbitrary accuracy iterative quantum phase estimation algorithm using a single ancillary qubit: a two-qubit benchmark. Physical Review A, 76:030306, 2007. doi:10.1103/PhysRevA.76.030306.

[ER63]

Clyde Edmiston and Klaus Ruedenberg. Localized atomic and molecular orbitals. Rev. Mod. Phys., 35:457–464, Jul 1963. URL: https://link.aps.org/doi/10.1103/RevModPhys.35.457, doi:10.1103/RevModPhys.35.457.

[Fel96]

David Feller. The role of databases in support of computational chemistry calculations. Journal of Computational Chemistry, 17(13):1571–1586, 1996. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291096-987X%28199610%2917%3A13%3C1571%3A%3AAID-JCC9%3E3.0.CO%3B2-P, doi:10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P.

[FB60]

J. M. Foster and S. F. Boys. Canonical configurational interaction procedure. Rev. Mod. Phys., 32:300–302, Apr 1960. URL: https://link.aps.org/doi/10.1103/RevModPhys.32.300, doi:10.1103/RevModPhys.32.300.

[GuntherWS+25]

Jakob G"unther, Freek Witteveen, Alexander Schmidhuber, Marek Miller, Matthias Christandl, and Aram Harrow. Phase estimation with partially randomized time evolution. arXiv, 2025. URL: https://arxiv.org/abs/2503.05647, doi:10.48550/arXiv.2503.05647.

[HavlivcekCT+17]

Vojtěch Havlíček, Marcos Corcoles, Kristan Temme, Aram W. Harrow, Abhinav Kandala, Jerry M. Chow, and Jay M. Gambetta. Operator locality in the quantum simulation of fermionic models. Physical Review A, 95(3):032332, 2017. doi:10.1103/PhysRevA.95.032332.

[Hig05]

Nicholas J. Higham. The scaling and squaring method for the matrix exponential revisited. SIAM Journal on Matrix Analysis and Applications, 26(4):1179–1193, 2005. doi:10.1137/04061101X.

[HWK+21]

W. J. Huang, Meng Wang, F. G. Kondev, G. Audi, and S. Naimi. The AME 2020 atomic mass evaluation (I). evaluation of input data, and adjustment procedures. Chinese Physics C, 45:030002, 2021. URL: https://doi.org/10.1088/1674-1137/abddb0, doi:10.1088/1674-1137/abddb0.

[ICK+16]

Raban Iten, Roger Colbeck, Ivan Kukuljan, Jonathan Home, and Matthias Christandl. Quantum circuits for isometries. Physical Review A, 93:032318, 2016. doi:10.1103/PhysRevA.93.032318.

[JATK+24]

Ali Javadi-Abhari, Matthew Treinish, Kevin Krsulich, Christopher J. Wood, Jake Lishman, Julien Gacon, Simon Martiel, Paul D. Nation, Lev S. Bishop, Andrew W. Cross, Blake R. Johnson, and Jay M. Gambetta. Quantum computing with Qiskit. arXiv, 2024. doi:10.48550/arXiv.2405.08810.

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[Kit95]

A. Y. Kitaev. Quantum measurements and the Abelian stabilizer problem. arXiv, 1995. URL: https://arxiv.org/abs/quant-ph/9511026.

[KWH+21]

F. G. Kondev, M. Wang, W. J. Huang, S. Naimi, and G. Audi. The NUBASE2020 evaluation of nuclear physics properties. Chinese Physics C, 45:030001, 2021. URL: https://doi.org/10.1088/1674-1137/abddae, doi:10.1088/1674-1137/abddae.

[KLL+24]

Mikael Kovtun, Eleftherios Lambros, Aodong Liu, Diandong Tang, David B. Williams–Young, and Xiaosong Li. Accelerating relativistic exact-two-component density functional theory calculations with graphical processing units. Journal of Chemical Theory and Computation, 20(18):7694–7699, 2024. doi:10.1021/acs.jctc.4c00843.

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Per-Olov Löwdin and Harrison Shull. Natural orbitals in the quantum theory of two-electron systems. Physical Review, 101:1730–1739, Mar 1956. URL: https://link.aps.org/doi/10.1103/PhysRev.101.1730, doi:10.1103/PhysRev.101.1730.

[LJ13]

Susi Lehtola and Hannes Jónsson. Unitary optimization of localized molecular orbitals. Journal of Chemical Theory and Computation, 9(12):5365–5372, 2013. URL: https://doi.org/10.1021/ct400793q, doi:10.1021/ct400793q.

[LSOM18]

Susi Lehtola, Conrad Steigemann, Micael J. T. Oliveira, and Miguel A. L. Marques. Recent developments in Libxc — a comprehensive library of functionals for density functional theory. SoftwareX, 7:1–5, 2018. doi:10.1016/j.softx.2017.11.002.

[LN89]

Dong C. Liu and Jorge Nocedal. On the limited memory BFGS method for large scale optimization. Mathematical Programming, 45:503–528, 1989. doi:10.1007/BF01589116.

[MIC21]

Emanuel Malvetti, Raban Iten, and Roger Colbeck. Quantum circuits for sparse isometries. Quantum, 5:412, 2021. URL: http://arxiv.org/abs/2006.00016, doi:10.22331/q-2021-06-21-412.

[MNT16]

Peter J. Mohr, David B. Newell, and Barry N. Taylor. CODATA recommended values of the fundamental physical constants: 2014. Reviews of Modern Physics, 88:035009, 2016. URL: https://physics.nist.gov/cuu/pdf/CODATA_RMP2016.pdf, doi:10.1103/RevModPhys.88.035009.

[MNT25]

Peter J. Mohr, David B. Newell, and Barry N. Taylor. CODATA recommended values of the fundamental physical constants: 2022. Reviews of Modern Physics, 97:025002, 2025. URL: https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=958143, doi:10.1103/RevModPhys.97.025002.

[NC10]

Michael A. Nielsen and Isaac L. Chuang. The quantum Fourier transform and its applications, chapter 5.2. Cambridge University Press, Cambridge, UK, 2010. doi:10.1017/CBO9780511976667.

[PWYS+18]

Alessio Petrone, David B. Williams–Young, Shichao Sun, Torin F. Stetina, and Xiaosong Li. An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables. The European Physical Journal B, 91(169):169, 2018. doi:10.1140/epjb/e2018-90170-1.

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János Pipek and Paul G. Mezey. A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions. The Journal of Chemical Physics, 90(9):4916–4926, 05 1989. URL: https://doi.org/10.1063/1.456588, doi:10.1063/1.456588.

[PAD+19]

Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara D. Gibson, and Theresa L. Windus. New Basis Set Exchange: an open, up-to-date resource for the molecular sciences community. Journal of Chemical Information and Modeling, 59(11):4814–4820, 2019. URL: https://doi.org/10.1021/acs.jcim.9b00725, doi:10.1021/acs.jcim.9b00725.

[PIB+22]

Thomas Prohaska, Johanna Irrgeher, Jacqueline Benefield, John K. Böhlke, Lesley A. Chesson, Tyler B. Coplen, Tiping Ding, Philip J. H. Dunn, Manfred Gröning, Norman E. Holden, Harro A. J. Meijer, Heiko Moossen, Antonio Possolo, Yoshio Takahashi, Jochen Vogl, Thomas Walczyk, Jun Wang, Michael E. Wieser, Shigekazu Yoneda, Xiang-Kun Zhu, and Juris Meija. Standard atomic weights of the elements 2021 (IUPAC technical report). Pure and Applied Chemistry, 94:573–600, 2022. URL: https://doi.org/10.1515/pac-2019-0603, doi:10.1515/pac-2019-0603.

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P. Pulay. Improved SCF convergence acceleration. Journal of Computational Chemistry, 3(4):556–560, 1982. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540030413, doi:https://doi.org/10.1002/jcc.540030413.

[SSCK17]

Elvira R. Sayfutyarova, Qiming Sun, Garnet Kin-Lic Chan, and Gerald Knizia. Automated construction of molecular active spaces from atomic valence orbitals. Journal of Chemical Theory and Computation, 13(9):4063–4078, 2017. URL: https://arxiv.org/abs/1701.07862, doi:10.1021/acs.jctc.7b00128.

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H. B. Schlegel and J. J. W. McDouall. Do you have SCF stability and convergence problems?, pages 167–185. Springer Netherlands, Dordrecht, 1991. URL: https://doi.org/10.1007/978-94-011-3262-6_2, doi:10.1007/978-94-011-3262-6_2.

[SDE+07]

Karen L. Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, and Theresa L. Windus. Basis Set Exchange: a community database for computational sciences. Journal of Chemical Information and Modeling, 47(3):1045–1052, 2007. URL: https://doi.org/10.1021/ci600510j, doi:10.1021/ci600510j.

[SRL12]

Jacob T. Seeley, Martin J. Richard, and Peter J. Love. The Bravyi-Kitaev transformation for quantum computation of electronic structure. The Journal of Chemical Physics, 137(22):224109, 2012. doi:10.1063/1.4768229.

[SW18]

Kanav Setia and James D. Whitfield. Bravyi-Kitaev superfast simulation of electronic structure on a quantum computer. The Journal of Chemical Physics, 148(16):164104, 2018. doi:10.1063/1.5019371.

[SH17]

Robert A. Shaw and J. Grant Hill. Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials. The Journal of Chemical Physics, 147(7):074108, aug 2017. URL: http://aip.scitation.org/doi/10.1063/1.4986887, doi:10.1063/1.4986887.

[SH21]

Robert A. Shaw and J. Grant Hill. libecpint: a C++ library for the efficient evaluation of integrals over effective core potentials. Journal of Open Source Software, 6(60):3039, 2021. URL: https://doi.org/10.21105/joss.03039, doi:10.21105/joss.03039.

[SR16]

Christopher J. Stein and Markus Reiher. Automated selection of active orbital spaces. Journal of Chemical Theory and Computation, 12(4):1760–1771, 2016. URL: https://arxiv.org/abs/1602.03835, doi:10.1021/acs.jctc.6b00156.

[SR19]

Christopher J. Stein and Markus Reiher. autoCAS: a program for fully automated multiconfigurational calculations. Journal of Computational Chemistry, 40(25):2216–2226, 2019. URL: https://arxiv.org/abs/1904.00097, doi:10.1002/jcc.25869.

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Joseph E. Subotnik, Anthony D. Dutoi, and Martin Head-Gordon. Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. The Journal of Chemical Physics, 123(11):114108, 09 2005. URL: https://doi.org/10.1063/1.2033687, doi:10.1063/1.2033687.

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Masuo Suzuki. General theory of higher-order decomposition of exponential operators and symplectic integrators. Physics Letters A, 165(5–6):387–395, 1992. doi:10.1016/0375-9601(92)90335-J.

[TMNT21]

Eite Tiesinga, Peter J. Mohr, David B. Newell, and Barry N. Taylor. CODATA recommended values of the fundamental physical constants: 2018. Journal of Physical and Chemical Reference Data, 50:033105, 2021. URL: https://physics.nist.gov/cuu/pdf/JPCRD2018CODATA.pdf, doi:10.1063/5.0064853.

[TFL+20]

Norm M. Tubman, C. Daniel Freeman, Daniel S. Levine, Diptarka Hait, Martin Head-Gordon, and K. Birgitta Whaley. Modern approaches to exact diagonalization and selected configuration interaction with the adaptive sampling CI method. Journal of Chemical Theory and Computation, 16(4):2139–2159, 2020. URL: https://doi.org/10.1021/acs.jctc.8b00536, doi:10.1021/acs.jctc.8b00536.

[TLT+16]

Norm M. Tubman, Joonho Lee, Tyler Y. Takeshita, Martin Head-Gordon, and K. Birgitta Whaley. A deterministic alternative to the full configuration interaction quantum Monte Carlo method. The Journal of Chemical Physics, 145(4):044112, 07 2016. URL: https://doi.org/10.1063/1.4955109, doi:10.1063/1.4955109.

[Val24]

E. F. Valeev. Libint: a library for the evaluation of molecular integrals of many-body operators over Gaussian functions. http://libint.valeyev.net/, 2024. version 2.9.0.

[Val25]

E. F. Valeev. Libint: a library for the evaluation of molecular integrals of many-body operators over Gaussian functions. http://libint.valeyev.net/, 2025. version 2.11.2.

[WHK+21]

Meng Wang, W. J. Huang, F. G. Kondev, G. Audi, and S. Naimi. The AME 2020 atomic mass evaluation (II). tables, graphs and references. Chinese Physics C, 45:030003, 2021. URL: https://doi.org/10.1088/1674-1137/abddaf, doi:10.1088/1674-1137/abddaf.

[WIS+25]

Zhenling Wang, Kevin Ikeda, Hengyuan Shen, Matthias Loipersberger, Alexander Zech, Abdulrahman Aldossary, Teresa Head-Gordon, and Martin Head-Gordon. Second-generation energy decomposition analysis of intermolecular interaction energies from the second-order Mo̷ller–Plesset theory: an extensible, orthogonal formulation with useful basis set convergence for all terms. Journal of Chemical Theory and Computation, 21(3):1163–1178, 2025. URL: https://doi.org/10.1021/acs.jctc.4c01301, doi:10.1021/acs.jctc.4c01301.

[WYAP+23]

David B. Williams–Young, Andrey Asadchev, Doru Thom Popovici, David Clark, Jonathan Waldrop, Theresa L. Windus, Edward F. Valeev, and Wibe A. de Jong. Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory. The Journal of Chemical Physics, 158(23):234104, 2023. doi:10.1063/5.0151070.

[WYBdeJong+21]

David B. Williams–Young, Abhishek Bagusetty, Wibe A. de Jong, Douglas Doerfler, Hubertus J. J. van Dam, Álvaro Vázquez-Mayagoitia, Theresa L. Windus, and Chao Yang. Achieving performance portability in Gaussian basis set density functional theory on accelerator-based architectures in NWChemEx. Parallel Computing, 108:102829, 2021. doi:10.1016/j.parco.2021.102829.

[WYdeJongvanDamY20]

David B. Williams–Young, Wibe A. de Jong, Hubertus J. J. van Dam, and Chao Yang. On the efficient evaluation of the exchange correlation potential on graphics processing unit clusters. Frontiers in Chemistry, 8:581058, 2020. URL: https://arxiv.org/abs/2007.03143, doi:10.3389/fchem.2020.581058.

[WYTMZdJ23]

David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera, and Wibe A. de Jong. A parallel, distributed memory implementation of the adaptive sampling configuration interaction method. The Journal of Chemical Physics, 158:214109, 2023. URL: https://arxiv.org/abs/2303.05688, doi:10.1063/5.0148650.

[VanVoorhisHG02]

Troy Van Voorhis and Martin Head-Gordon. A geometric approach to direct minimization. Molecular Physics, 100(11):1713–1721, 2002. URL: https://doi.org/10.1080/00268970110103642, doi:10.1080/00268970110103642.