% For proper Sphinx formatting, use the "doi" field for the DOI, which generates a link to the DOI resolver.
% Only use the "url" field if the DOI is not available or you want to provide an additional link to a preprint.
@article{Campbell2019,
    title={Random Compiler for Fast {Hamiltonian} Simulation},
    author={Earl Campbell},
    journal={Physical Review Letters},
    volume={123},
    number={7},
    pages={070503},
    year={2019},
    doi={10.1103/PhysRevLett.123.070503}
}
@article{Guenther2025,
    title={Phase estimation with partially randomized time evolution},
    author={Jakob G{"u}nther and Freek Witteveen and Alexander Schmidhuber and Marek Miller and Matthias Christandl and Aram Harrow},
    journal={arXiv},
    year={2025},
    doi={10.48550/arXiv.2503.05647},
    url={https://arxiv.org/abs/2503.05647}
}
@article{Baker2026,
    title={{QDK/Chemistry}: A modular toolkit for quantum chemistry applications},
    author={Nathan A. Baker and Brian Bilodeau and Chi Chen and Yingrong Chen and Marco Eckhoff and Alexandra Efimovskaya and Piero Gasparotto and Puck van Gerwen and Rushi Gong and Kevin Hoang and Zahra Hooshmand and Andrew J. Jenkins and Conrad S. N. Johnston and Run R. Li and Jiashu Liang and Hongbin Liu and Alexis Mills and Maximilian M{"o}rchen and George Nishibuchi and Chong Sun and Bill Ticehurst and Matthias Troyer and Jan P. Unsleber and Stefan Wernli and David B. Williams-Young and Boqin Zhang},
    journal={arXiv},
    year={2026},
    doi={10.48550/arXiv.2601.15253},
    url={https://arxiv.org/abs/2601.15253}
}
@article{AspuruGuzik2005,
    title={Simulated quantum computation of molecular energies},
    author={Alán Aspuru-Guzik and Anthony D. Dutoi and Peter J. Love and Martin Head-Gordon},
    journal={Science},
    volume={309},
    number={5741},
    pages={1704-1707},
    year={2005},
    doi={10.1126/science.1113479}
}
@article{Dunning1989,
    title={Gaussian basis sets for use in correlated molecular calculations. {I}. {The} atoms boron through neon and hydrogen},
    author={Dunning, Jr., Thom H.},
    journal={The Journal of Chemical Physics},
    volume={90},
    number={2},
    pages={1007-1023},
    year={1989},
    doi={10.1063/1.456153}
}
@article{vonBurg2021,
    title={Quantum computing enhanced computational catalysis},
    author={Vera von Burg and Guang Hao Low and Thomas H{\"a}ner and Damian S. Steiger and Markus Reiher and Martin Roetteler and Matthias Troyer},
    journal={Physical Review Research},
    volume={3},
    number={3},
    pages={033055},
    year={2021},
    doi={10.1103/PhysRevResearch.3.033055}
}
@article{Sayfutyarova2017,
    title={Automated construction of molecular active spaces from atomic valence orbitals},
    author={Elvira R. Sayfutyarova and Qiming Sun and Garnet Kin-Lic Chan and Gerald Knizia},
    journal={Journal of Chemical Theory and Computation},
    volume={13},
    number={9},
    pages={4063-4078},
    year={2017},
    doi={10.1021/acs.jctc.7b00128},
    url={https://arxiv.org/abs/1701.07862}
}
@article{Boughton1993,
    title={Comparison of the {Boys} and {Pipek-Mezey} localizations in the local correlation approach and automatic virtual basis selection},
    author={James W. Boughton and Peter Pulay},
    journal={Journal of Computational Chemistry},
    volume={14},
    number={6},
    pages={736-740},
    year={1993},
    doi={10.1002/jcc.540140615}
}
@article{Boguslawski2015,
    title={Orbital entanglement in quantum chemistry},
    author={Katharina Boguslawski and Paweł Tecmer},
    journal={International Journal of Quantum Chemistry},
    volume={115},
    number={19},
    pages={1289-1295},
    year={2015},
    doi={10.1002/qua.24832}
}
@article{Higham2005,
    title={The scaling and squaring method for the matrix exponential revisited},
    author={Nicholas J. Higham},
    journal={SIAM Journal on Matrix Analysis and Applications},
    volume={26},
    number={4},
    pages={1179-1193},
    year={2005},
    doi={10.1137/04061101X}
}
@article{Williams-Young2023,
    title={A parallel, distributed memory implementation of the adaptive sampling configuration interaction method},
    author={David B. Williams-Young and Norm M. Tubman and Carlos Mejuto-Zaera and Wibe A. de Jong},
    journal={The Journal of Chemical Physics},
    volume={158},
    pages={214109},
    year={2023},
    doi={10.1063/5.0148650},
    url={https://arxiv.org/abs/2303.05688}
}
@article{Malvetti2021,
    title={Quantum circuits for sparse isometries},
    author={Emanuel Malvetti and Raban Iten and Roger Colbeck},
    journal={Quantum},
    volume={5},
    pages={412},
    year={2021},
    doi={10.22331/q-2021-06-21-412},
    url={http://arxiv.org/abs/2006.00016}
}
@article{Lehtola2018,
    title={Recent developments in {Libxc} — A comprehensive library of functionals for density functional theory},
    author={Susi Lehtola and Conrad Steigemann and Micael J. T. Oliveira and Miguel A. L. Marques},
    journal={SoftwareX},
    volume={7},
    pages={1-5},
    year={2018},
    issn={2352-7110},
    doi={10.1016/j.softx.2017.11.002}
}
@article{Petrone2018,
    title={An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables},
    author={Alessio Petrone and David B. Williams--Young and Shichao Sun and Torin F. Stetina and Xiaosong Li},
    journal={The European Physical Journal B},
    volume={91},
    number={169},
    pages={169},
    year={2018},
    doi={10.1140/epjb/e2018-90170-1}
}
@article{Jordan-Wigner1928,
    title={Über das {Paulische} {Äquivalenzverbot}},
    author={P. Jordan and E. Wigner},
    journal={Zeitschrift für Physik},
    volume={47},
    pages={631-651},
    year={1928},
    doi={10.1007/BF01331938}
}
@article{Seeley2012,
    title={The {Bravyi-Kitaev} transformation for quantum computation of electronic structure},
    author={Jacob T. Seeley and Martin J. Richard and Peter J. Love},
    journal={The Journal of Chemical Physics},
    volume={137},
    number={22},
    pages={224109},
    year={2012},
    doi={10.1063/1.4768229}
}
@article{Bravyi-Kitaev2002,
    title={Fermionic quantum computation},
    author={Sergey B. Bravyi and Alexei Yu. Kitaev},
    journal={Annals of Physics},
    volume={298},
    number={1},
    pages={210-226},
    year={2002},
    issn={0003-4916},
    doi={10.1006/aphy.2002.6254}
}
@article{Bravyi2017tapering,
    title={Tapering off qubits to simulate fermionic {Hamiltonians}},
    author={Sergey Bravyi and Jay M. Gambetta and Antonio Mezzacapo and Kristan Temme},
    journal={arXiv preprint arXiv:1701.08213},
    year={2017},
    doi={10.48550/arXiv.1701.08213}
}
@article{Setia2018,
    title={{Bravyi-Kitaev} superfast simulation of electronic structure on a quantum computer},
    author={Kanav Setia and James D. Whitfield},
    journal={The Journal of Chemical Physics},
    volume={148},
    number={16},
    pages={164104},
    year={2018},
    doi={10.1063/1.5019371}
}
@article{Havlicek2017,
    title={Operator locality in the quantum simulation of fermionic models},
    author={Vojt{\v{e}}ch Havl{\'i}{\v{c}}ek and Marcos Corcoles and Kristan Temme and Aram W. Harrow and Abhinav Kandala and Jerry M. Chow and Jay M. Gambetta},
    journal={Physical Review A},
    volume={95},
    number={3},
    pages={032332},
    year={2017},
    doi={10.1103/PhysRevA.95.032332}
}
@article{Christandl2016,
    title={Quantum circuits for isometries},
    author={Raban Iten and Roger Colbeck and Ivan Kukuljan and Jonathan Home and Matthias Christandl},
    journal={Physical Review A},
    volume={93},
    issue={3},
    pages={032318},
    year={2016},
    publisher={American Physical Society},
    doi={10.1103/PhysRevA.93.032318}
}
@article{Kitaev1995,
    title={Quantum measurements and the {Abelian} stabilizer problem},
    author={A. Y. Kitaev},
    journal={arXiv},
    year={1995},
    url={https://arxiv.org/abs/quant-ph/9511026}
}
@article{Dobsicek2007,
    title={Arbitrary accuracy iterative quantum phase estimation algorithm using a single ancillary qubit: A two-qubit benchmark},
    author={M. Dobsicek and G. Johansson and V. Shumeiko and G. Wendin},
    journal={Physical Review A},
    volume={76},
    pages={030306},
    year={2007},
    doi={10.1103/PhysRevA.76.030306}
}
@inbook{Nielsen-Chuang2010-QPE,
    booktitle={Quantum Computation and Quantum Information},
    title={The quantum {Fourier} transform and its applications},
    author={Michael A. Nielsen and Isaac L. Chuang},
    year={2010},
    publisher={Cambridge University Press},
    address={Cambridge, UK},
    isbn={978-0-521-63503-0},
    chapter={5.2},
    doi={10.1017/CBO9780511976667}
}
@article{Liu1989,
    title={On the limited memory {BFGS} method for large scale optimization},
    author={Dong C. Liu and Jorge Nocedal},
    journal={Mathematical Programming},
    volume={45},
    pages={503-528},
    year={1989},
    doi={10.1007/BF01589116}
}
@article{Tiesinga2021,
    title={{CODATA} recommended values of the fundamental physical constants: 2018},
    author={Eite Tiesinga and Peter J. Mohr and David B. Newell and Barry N. Taylor},
    journal={Journal of Physical and Chemical Reference Data},
    volume={50},
    pages={033105},
    year={2021},
    doi={10.1063/5.0064853},
    url={https://physics.nist.gov/cuu/pdf/JPCRD2018CODATA.pdf}
}
@article{Javadi-Abhari2024,
    title={Quantum computing with {Qiskit}},
    author={Ali Javadi-Abhari and Matthew Treinish and Kevin Krsulich and Christopher J. Wood and Jake Lishman and Julien Gacon and Simon Martiel and Paul D. Nation and Lev S. Bishop and Andrew W. Cross and Blake R. Johnson and Jay M. Gambetta},
    journal={arXiv},
    year={2024},
    doi={10.48550/arXiv.2405.08810}
}
% GauXC relativistic integrals
@article{kovtun2024relativistic,
    title={Accelerating relativistic exact-two-component density functional theory calculations with graphical processing units},
    author={Mikael Kovtun and Eleftherios Lambros and Aodong Liu and Diandong Tang and David B. Williams--Young and Xiaosong Li},
    journal={Journal of Chemical Theory and Computation},
    volume={20},
    number={18},
    pages={7694--7699},
    year={2024},
    doi={10.1021/acs.jctc.4c00843}
}
% GauXC distributed Memory Seminumerical Exact Exchange implementation
@article{williams2023distributed,
    title={Distributed memory, {GPU} accelerated {Fock} construction for hybrid, {Gaussian} basis density functional theory},
    author={David B. Williams--Young and Andrey Asadchev and Doru Thom Popovici and David Clark and Jonathan Waldrop and Theresa L. Windus and Edward F. Valeev and Wibe A. {de Jong}},
    journal={The Journal of Chemical Physics},
    volume={158},
    number={23},
    pages={234104},
    year={2023},
    doi={10.1063/5.0151070}
}
% GauXC performance Portability (HIP/SYCL implementations)
@article{williams2021achieving,
    title={Achieving performance portability in {Gaussian} basis set density functional theory on accelerator-based architectures in {NWChemEx}},
    author={David B. Williams--Young and Abhishek Bagusetty and Wibe A. {de Jong} and Douglas Doerfler and Hubertus J. J. {van Dam} and {\'A}lvaro V{\'a}zquez-Mayagoitia and Theresa L. Windus and Chao Yang},
    journal={Parallel Computing},
    volume={108},
    pages={102829},
    year={2021},
    doi={10.1016/j.parco.2021.102829}
}
% GauXC CUDA and distributed memory implementation
@article{williams20on,
    title={On the efficient evaluation of the exchange correlation potential on graphics processing unit clusters},
    author={David B. Williams--Young and Wibe A. {de Jong} and Hubertus J. J. {van Dam} and Chao Yang},
    journal={Frontiers in Chemistry},
    volume={8},
    pages={581058},
    year={2020},
    doi={10.3389/fchem.2020.581058},
    url={https://arxiv.org/abs/2007.03143}
}
% GauXC algorithm for XC potential assembly and shared-memory CPU implementation
@misc{Libint2,
    title={{Libint}: A library for the evaluation of molecular integrals of many-body operators over {Gaussian} functions},
    author={E. F. Valeev},
    howpublished={http://libint.valeyev.net/},
    note={version 2.11.2},
    year={2025}
}
% Autocas original paper
@article{Stein2016,
    title={Automated selection of active orbital spaces},
    author={Christopher J. Stein and Markus Reiher},
    journal={Journal of Chemical Theory and Computation},
    volume={12},
    number={4},
    pages={1760-1771},
    year={2016},
    doi={10.1021/acs.jctc.6b00156},
    url={https://arxiv.org/abs/1602.03835}
}
% Autocas updated program paper
@article{Stein2019,
    title={{autoCAS}: A program for fully automated multiconfigurational calculations},
    author={Christopher J. Stein and Markus Reiher},
    journal={Journal of Computational Chemistry},
    volume={40},
    number={25},
    pages={2216-2226},
    year={2019},
    doi={10.1002/jcc.25869},
    url={https://arxiv.org/abs/1904.00097}
}
@article{Mohr2016,
    title={{CODATA} recommended values of the fundamental physical constants: 2014},
    author={Peter J. Mohr and David B. Newell and Barry N. Taylor},
    journal={Reviews of Modern Physics},
    volume={88},
    pages={035009},
    year={2016},
    doi={10.1103/RevModPhys.88.035009},
    url={https://physics.nist.gov/cuu/pdf/CODATA_RMP2016.pdf}
}
@article{Mohr2025,
    title={{CODATA} recommended values of the fundamental physical constants: 2022},
    author={Peter J. Mohr and David B. Newell and Barry N. Taylor},
    journal={Reviews of Modern Physics},
    volume={97},
    pages={025002},
    year={2025},
    doi={10.1103/RevModPhys.97.025002},
    url={https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=958143}
}
@article{Prohaska2022,
    title={Standard atomic weights of the elements 2021 ({IUPAC} technical report)},
    author={Thomas Prohaska and Johanna Irrgeher and Jacqueline Benefield and John K. Böhlke and Lesley A. Chesson and Tyler B. Coplen and Tiping Ding and Philip J. H. Dunn and Manfred Gröning and Norman E. Holden and Harro A. J. Meijer and Heiko Moossen and Antonio Possolo and Yoshio Takahashi and Jochen Vogl and Thomas Walczyk and Jun Wang and Michael E. Wieser and Shigekazu Yoneda and Xiang-Kun Zhu and Juris Meija},
    journal={Pure and Applied Chemistry},
    volume={94},
    pages={573-600},
    year={2022},
    doi={10.1515/pac-2019-0603},
    url={https://doi.org/10.1515/pac-2019-0603}
}
@article{Kondev2021,
    title={The {NUBASE2020} evaluation of nuclear physics properties},
    author={F. G. Kondev and M. Wang and W. J. Huang and S. Naimi and G. Audi},
    journal={Chinese Physics C},
    volume={45},
    pages={030001},
    year={2021},
    doi={10.1088/1674-1137/abddae},
    url={https://doi.org/10.1088/1674-1137/abddae}
}
@article{Huang2021,
    title={The {AME} 2020 atomic mass evaluation {(I)}. Evaluation of input data, and adjustment procedures},
    author={W. J. Huang and Meng Wang and F. G. Kondev and G. Audi and S. Naimi},
    journal={Chinese Physics C},
    volume={45},
    pages={030002},
    year={2021},
    doi={10.1088/1674-1137/abddb0},
    url={https://doi.org/10.1088/1674-1137/abddb0}
}
@article{Wang2021,
    title={The {AME} 2020 atomic mass evaluation {(II)}. Tables, graphs and references},
    author={Meng Wang and W. J. Huang and F. G. Kondev and G. Audi and S. Naimi},
    journal={Chinese Physics C},
    volume={45},
    pages={030003},
    year={2021},
    doi={10.1088/1674-1137/abddaf},
    url={https://doi.org/10.1088/1674-1137/abddaf}
}
@article{VanVoorhis2002,
    author = {Troy {V}an {V}oorhis and Martin Head-Gordon},
    title = {A geometric approach to direct minimization},
    journal = {Molecular Physics},
    volume = {100},
    number = {11},
    pages = {1713--1721},
    year = {2002},
    doi = {10.1080/00268970110103642},
    URL = {https://doi.org/10.1080/00268970110103642}
}
@Inbook{Schlegel1991,
    author={Schlegel, H. B. and McDouall, J. J. W.},
    editor={{\"O}gretir, Cemil and Csizmadia, Imre G.},
    title={Do you have {SCF} stability and convergence problems?},
    bookTitle={Computational Advances in Organic Chemistry: Molecular Structure and Reactivity},
    year={1991},
    publisher={Springer Netherlands},
    address={Dordrecht},
    pages={167--185},
    isbn={978-94-011-3262-6},
    doi={10.1007/978-94-011-3262-6_2},
    url={https://doi.org/10.1007/978-94-011-3262-6_2}
}
@article{Lowdin1956,
  title = {Natural orbitals in the quantum theory of two-electron systems},
  author = {L\"owdin, Per-Olov and Shull, Harrison},
  journal = {Physical Review},
  volume = {101},
  issue = {6},
  pages = {1730--1739},
  numpages = {0},
  year = {1956},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRev.101.1730},
  url = {https://link.aps.org/doi/10.1103/PhysRev.101.1730}
}
@article{Pipek1989,
    author = {Pipek, János and Mezey, Paul G.},
    title = {A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions},
    journal = {The Journal of Chemical Physics},
    volume = {90},
    number = {9},
    pages = {4916-4926},
    year = {1989},
    month = {05},
    issn = {0021-9606},
    doi = {10.1063/1.456588},
    url = {https://doi.org/10.1063/1.456588}
}
@article{Edmiston1963,
  title = {Localized atomic and molecular orbitals},
  author = {Edmiston, Clyde and Ruedenberg, Klaus},
  journal = {Rev. Mod. Phys.},
  volume = {35},
  issue = {3},
  pages = {457--464},
  numpages = {0},
  year = {1963},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/RevModPhys.35.457},
  url = {https://link.aps.org/doi/10.1103/RevModPhys.35.457}
}
@article{Foster1960,
  title = {Canonical configurational interaction procedure},
  author = {Foster, J. M. and Boys, S. F.},
  journal = {Rev. Mod. Phys.},
  volume = {32},
  issue = {2},
  pages = {300--302},
  numpages = {0},
  year = {1960},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/RevModPhys.32.300},
  url = {https://link.aps.org/doi/10.1103/RevModPhys.32.300}
}
@article{Lehtola2013,
    author = {Lehtola, Susi and Jónsson, Hannes},
    title = {Unitary optimization of localized molecular orbitals},
    journal = {Journal of Chemical Theory and Computation},
    volume = {9},
    number = {12},
    pages = {5365-5372},
    year = {2013},
    doi = {10.1021/ct400793q},
    URL = {https://doi.org/10.1021/ct400793q}
}
@article{Subotnik2005,
    author = {Subotnik, Joseph E. and Dutoi, Anthony D. and Head-Gordon, Martin},
    title = {Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates},
    journal = {The Journal of Chemical Physics},
    volume = {123},
    number = {11},
    pages = {114108},
    year = {2005},
    month = {09},
    issn = {0021-9606},
    doi = {10.1063/1.2033687},
    url = {https://doi.org/10.1063/1.2033687}
}

@article{Wang2025,
    author = {Wang, Zhenling and Ikeda, Kevin and Shen, Hengyuan and Loipersberger, Matthias and Zech, Alexander and Aldossary, Abdulrahman and Head-Gordon, Teresa and Head-Gordon, Martin},
    title = {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 = {Journal of Chemical Theory and Computation},
    volume = {21},
    number = {3},
    pages = {1163-1178},
    year = {2025},
    doi = {10.1021/acs.jctc.4c01301},
    URL = {https://doi.org/10.1021/acs.jctc.4c01301}
}
@article{Tubman2016,
    author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
    title = {A deterministic alternative to the full configuration interaction quantum {Monte Carlo} method},
    journal = {The Journal of Chemical Physics},
    volume = {145},
    number = {4},
    pages = {044112},
    year = {2016},
    month = {07},
    doi = {10.1063/1.4955109},
    url = {https://doi.org/10.1063/1.4955109}
}
@article{Tubman2020,
    author = {Tubman, Norm M. and Freeman, C. Daniel and Levine, Daniel S. and Hait, Diptarka and Head-Gordon, Martin and Whaley, K. Birgitta},
    title = {Modern approaches to exact diagonalization and selected configuration interaction with the adaptive sampling {CI} method},
    journal = {Journal of Chemical Theory and Computation},
    volume = {16},
    number = {4},
    pages = {2139-2159},
    year = {2020},
    doi = {10.1021/acs.jctc.8b00536},
    URL = {https://doi.org/10.1021/acs.jctc.8b00536}
}
@Misc{Libint2_290,
  author = "E.~F.~Valeev",
  title = "{Libint}: A library for the evaluation of molecular integrals of many-body operators over {Gaussian} functions",
  howpublished = "http://libint.valeyev.net/",
  note = "version 2.9.0",
  year =         2024
}
@article{Pritchard2019,
    author = {Pritchard, Benjamin P. and Altarawy, Doaa and Didier, Brett and Gibson, Tara D. and Windus, Theresa L.},
    title = {New {Basis Set Exchange}: An open, up-to-date resource for the molecular sciences community},
    journal = {Journal of Chemical Information and Modeling},
    volume = {59},
    number = {11},
    pages = {4814-4820},
    year = {2019},
    doi = {10.1021/acs.jcim.9b00725},
    URL = {https://doi.org/10.1021/acs.jcim.9b00725}
}
@article{Feller1996,
    author = {Feller, David},
    title = {The role of databases in support of computational chemistry calculations},
    journal = {Journal of Computational Chemistry},
    volume = {17},
    number = {13},
    pages = {1571-1586},
    doi = {10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P},
    url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291096-987X%28199610%2917%3A13%3C1571%3A%3AAID-JCC9%3E3.0.CO%3B2-P},
    year = {1996}
}
@article{Schuchardt2007,
    author = {Schuchardt, Karen L. and Didier, Brett T. and Elsethagen, Todd and Sun, Lisong and Gurumoorthi, Vidhya and Chase, Jared and Li, Jun and Windus, Theresa L.},
    title = {{Basis Set Exchange}: A community database for computational sciences},
    journal = {Journal of Chemical Information and Modeling},
    volume = {47},
    number = {3},
    pages = {1045-1052},
    year = {2007},
    doi = {10.1021/ci600510j},
    URL = {https://doi.org/10.1021/ci600510j}
}
@article{Shaw2017,
    author = {Shaw, Robert A. and Hill, J. Grant},
    doi = {10.1063/1.4986887},
    issn = {0021-9606},
    journal = {The Journal of Chemical Physics},
    month = {aug},
    number = {7},
    pages = {074108},
    title = {Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials},
    url = {http://aip.scitation.org/doi/10.1063/1.4986887},
    volume = {147},
    year = {2017}
}
@article{Shaw2021,
    author = {Robert A. Shaw and J. Grant Hill},
    doi = {10.21105/joss.03039},
    journal = {Journal of Open Source Software},
    publisher = {The Open Journal},
    number = {60},
    pages = {3039},
    title = {{libecpint}: A {C++} library for the efficient evaluation of integrals over effective core potentials},
    url = {https://doi.org/10.21105/joss.03039},
    volume = {6},
    year = {2021}
}
@article{Pulay1982,
    author = {Pulay, P.},
    title = {Improved {SCF} convergence acceleration},
    journal = {Journal of Computational Chemistry},
    volume = {3},
    number = {4},
    pages = {556-560},
    doi = {https://doi.org/10.1002/jcc.540030413},
    url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540030413},
    year = {1982}
}
@article{Aquilante2006,
    author = {Aquilante, Francesco and Bondo Pedersen, Thomas and Sánchez de Merás, Alfredo and Koch, Henrik},
    title = {Fast noniterative orbital localization for large molecules},
    journal = {The Journal of Chemical Physics},
    volume = {125},
    number = {17},
    pages = {174101},
    year = {2006},
    month = {11},
    issn = {0021-9606},
    doi = {10.1063/1.2360264},
    url = {https://doi.org/10.1063/1.2360264}
}
@article{Childs2021,
    title={Theory of {Trotter} Error with Commutator Scaling},
    author={Andrew M. Childs and Yuan Su and Minh C. Tran and Nathan Wiebe and Shuchen Zhu},
    journal={Physical Review X},
    volume={11},
    number={1},
    pages={011020},
    year={2021},
    doi={10.1103/PhysRevX.11.011020},
    url={https://arxiv.org/abs/1912.08854}
}
@article{Suzuki1992,
    title={General theory of higher-order decomposition of exponential operators and symplectic integrators},
    author={Masuo Suzuki},
    journal={Physics Letters A},
    volume={165},
    number={5--6},
    pages={387--395},
    year={1992},
    doi={10.1016/0375-9601(92)90335-J}
}
@article{Verstraete2005,
    title={Mapping local {Hamiltonians} of fermions onto local {Hamiltonians} of spins},
    author={F. Verstraete and J. I. Cirac},
    journal={Journal of Statistical Mechanics: Theory and Experiment},
    volume={2005},
    number={09},
    pages={P09012},
    year={2005},
    doi={10.1088/1742-5468/2005/09/P09012}
}
@article{Whitfield2016,
    title={Local spin operators for fermion simulations},
    author={James D. Whitfield and Vojt{\v{e}}ch Havl{\'i}{\v{c}}ek and Matthias Troyer},
    journal={Physical Review A},
    volume={94},
    number={3},
    pages={030301},
    year={2016},
    doi={10.1103/PhysRevA.94.030301},
    url={https://arxiv.org/abs/1605.09789}
}
@article{Wilcox1967,
  title = {Exponential Operators and Parameter Differentiation in Quantum Physics},
  author = {Wilcox, R. M.},
  journal = {Journal of Mathematical Physics},
  volume = {8},
  number = {4},
  pages = {962--982},
  year = {1967},
  doi = {10.1063/1.1705306},
  url = {https://doi.org/10.1063/1.1705306}
}
@article{Casas2012,
  title = {Efficient computation of the {Zassenhaus} formula},
  author = {Casas, Fernando and Murua, Ander and Nadinic, Mladen},
  journal = {Computer Physics Communications},
  volume = {183},
  number = {11},
  pages = {2386--2391},
  year = {2012},
  doi = {10.1016/j.cpc.2012.06.006},
  url = {https://arxiv.org/abs/1204.0389}
}
@article{Childs2012,
    author = {Childs, Andrew M. and Wiebe, Nathan},
    title = {Hamiltonian simulation using linear combinations of unitary operations},
    year = {2012},
    issue_date = {November 2012},
    publisher = {Rinton Press, Incorporated},
    address = {Paramus, NJ},
    volume = {12},
    number = {11-12},
    issn = {1533-7146},
    journal = {Quantum Info. Comput.},
    month = {nov},
    pages = {901-924},
    numpages = {24},
    keywords = {quantum computing, quantum simulation}
}
