Bibliography
Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjørn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pål Dahle, Erik K. Dalskov, Ulf Ekström, Thomas Enevoldsen, Janus J. Eriksen, Patrick Ettenhuber, Berta Fernández, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper Hald, Asger Halkier, Christof Hättig, Hanne Heiberg, Trygve Helgaker, Alf Christian Hennum, Hinne Hettema, Eirik Hjertenæs, Stinne Høst, Ida-Marie Høyvik, Maria Francesca Iozzi, Branislav Jansík, Hans Jørgen Aa. Jensen, Dan Jonsson, Poul Jørgensen, Joanna Kauczor, Sheela Kirpekar, Thomas Kjærgaard, Wim Klopper, Stefan Knecht, Rika Kobayashi, Henrik Koch, Jacob Kongsted, Andreas Krapp, Kasper Kristensen, Andrea Ligabue, Ola B. Lutnæs, Juan I. Melo, Kurt V. Mikkelsen, Rolf H. Myhre, Christian Neiss, Christian B. Nielsen, Patrick Norman, Jeppe Olsen, Jógvan Magnus H. Olsen, Anders Osted, Martin J. Packer, Filip Pawlowski, Thomas B. Pedersen, Patricio F. Provasi, Simen Reine, Zilvinas Rinkevicius, Torgeir A. Ruden, Kenneth Ruud, Vladimir V. Rybkin, Pawel Sałek, Claire C. M. Samson, Alfredo Sánchez de Merás, Trond Saue, Stephan P. A. Sauer, Bernd Schimmelpfennig, Kristian Sneskov, Arnfinn H. Steindal, Kristian O. Sylvester-Hvid, Peter R. Taylor, Andrew M. Teale, Erik I. Tellgren, David P. Tew, Andreas J. Thorvaldsen, Lea Thøgersen, Olav Vahtras, Mark A. Watson, David J. D. Wilson, Marcin Ziolkowski, and Hans Ågren. The Dalton quantum chemistry program system. WIREs Computational Molecular Science, 4(3):269–284, 2014. doi:https://doi.org/10.1002/wcms.1172.
Simon J. Bennie, Martina Stella, III Miller, Thomas F., and Frederick R. Manby. Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set. The Journal of Chemical Physics, 07 2015. doi:10.1063/1.4923367.
Simon J. Bennie, Marc W. van der Kamp, Robert C. R. Pennifold, Martina Stella, Frederick R. Manby, and Adrian J. Mulholland. A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase. Journal of Chemical Theory and Computation, 12(6):2689–2697, 05 2016. doi:10.1021/acs.jctc.6b00285.
Pavel Beran, Katarzyna Pernal, Fabijan Pavošević, and Libor Veis. Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding. The Journal of Physical Chemistry Letters, 14(3):716–722, 01 2023. doi:10.1021/acs.jpclett.2c03298.
Vincent E. Elfving, Marta Millaruelo, José A. Gámez, and Christian Gogolin. Simulating quantum chemistry in the seniority-zero space on qubit-based quantum computers. Phys. Rev. A, Mar 2021. doi:10.1103/PhysRevA.103.032605.
Thomas Froitzheim, Marcel Müller, Andreas Hansen, and Stefan Grimme. The Bond Capacity Electronegativity Equilibration Charge Model (EEQBC) for the Elements Z = 1–103. Journal of Chemical Physics, 162(21):214109, 06 2025. doi:10.1063/5.0268978.
Jason D. Goodpaster, Taylor A. Barnes, Frederick R. Manby, and III Miller, Thomas F. Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes. The Journal of Chemical Physics, 12 2012. doi:10.1063/1.4770226.
Daniel S. Graham, Xuelan Wen, Dhabih V. Chulhai, and Jason D. Goodpaster. Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems. Journal of Chemical Theory and Computation, 16(4):2284–2295, 02 2020. doi:10.1021/acs.jctc.9b01185.
Thomas M. Henderson, Ireneusz W. Bulik, and Gustavo E. Scuseria. Pair extended coupled cluster doubles. The Journal of Chemical Physics, 06 2015. doi:10.1063/1.4921986.
Gerald Knizia. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. J. Chem. Theory Comput., 9(11):4834–4843, 11 2013. doi:10.1021/ct400687b.
Sebastian J. R. Lee, Feizhi Ding, Frederick R. Manby, and III Miller, Thomas F. Analytical gradients for projection-based wavefunction-in-DFT embedding. The Journal of Chemical Physics, 08 2019. doi:10.1063/1.5109882.
Sebastian J. R. Lee, Matthew Welborn, Frederick R. Manby, and III Miller, Thomas F. Projection-Based Wavefunction-in-DFT Embedding. Accounts of Chemical Research, 52(5):1359–1368, 04 2019. doi:10.1021/acs.accounts.8b00672.
Frederick R. Manby, Martina Stella, Jason D. Goodpaster, and III Miller, Thomas F. A Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation, 8(8):2564–2568, 07 2012. doi:10.1021/ct300544e.
Thomas E. O'Brien, Gian-Luca Anselmetti, Fotios Gkritsis, Vincent E. Elfving, Stefano Polla, William J. Huggins, Oumarou Oumarou, Kostyantyn Kechedzhi, Dmitry Abanin, Rajeev Acharya, Richard Allen, Trond I. Andersen, Kyle Anderson, Markus Ansmann, Frank Arute, Kunal Arya, Abraham Asfaw, Juan Atalaya, Nicholas Rubin, and others. Purification-based quantum error mitigation of pair-correlated electron simulations. Nat. Phys., 19:1787–1792, 12 2023. doi:10.1038/s41567-023-02240-y.
J. M. H. Olsen, P. Reinholdt, and contributors. PyFraME: Python framework for Fragment-based Multiscale Embedding (version 0.4.0). 2021. URL: https://gitlab.com/FraME-projects/PyFraME, doi:10.5281/zenodo.4899311.
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. doi:10.1063/1.456588.
Elvira R. Sayfutyarova, Qiming Sun, Garnet Kin-Lic Chan, and Gerald Knizia. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals. J. Chem. Theory Comput., 13(9):4063–4078, 09 2017. doi:10.1021/acs.jctc.7b00128.
Igor O. Sokolov, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault, Donny Greenberg, Julia Rice, Marco Pistoia, and Ivano Tavernelli. Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents? The Journal of Chemical Physics, 03 2020. doi:10.1063/1.5141835.
Casper Steinmann, Peter Reinholdt, Morten Steen Nørby, Jacob Kongsted, and Jógvan Magnus Haugaard Olsen. Dataset for the tutorial: "Response properties of embedded molecules through the polarizable embedding model". 04 2018. doi:10.5281/zenodo.1212345.
Casper Steinmann, Peter Reinholdt, Morten Steen Nørby, Jacob Kongsted, and Jógvan Magnus Haugaard Olsen. Response properties of embedded molecules through the polarizable embedding model. International Journal of Quantum Chemistry, 2019. doi:https://doi.org/10.1002/qua.25717.
Matthew Welborn, Frederick R. Manby, and III Miller, Thomas F. Even-handed subsystem selection in projection-based embedding. The Journal of Chemical Physics, 10 2018. doi:10.1063/1.5050533.
Luning Zhao, Joshua Goings, Kenneth Wright, Jason Nguyen, Jungsang Kim, Sonika Johri, Kyujin Shin, Woomin Kyoung, Johanna I. Fuks, June-Koo K. Rhee, Young M. Rhee, and others. Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers. npj Quantum Inf, 06 2023. doi:10.1038/s41534-023-00730-8.
Luning Zhao and Eric Neuscamman. Amplitude Determinant Coupled Cluster with Pairwise Doubles. Journal of Chemical Theory and Computation, 12(12):5841–5850, 11 2016. doi:10.1021/acs.jctc.6b00812.
Luning Zhao, Qingfeng Wang, Joshua J. Goings, Kyujin Shin, Woomin Kyoung, Seunghyo Noh, Young Min Rhee, and Kyungmin Kim. Enhancing the electron pair approximation with measurements on trapped-ion quantum computers. npj Quantum Inf, 08 2024. doi:10.1038/s41534-024-00871-4.