Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Alexeev, Yuri; Amsler, Maximilian; Barroca, Marco Antonio; Bassini, Sanzio; Battelle, Torey; Camps, Daan; Casanova, David; Choi, Young Jay; Chong, Frederic T.; Chung, Charles; Codella, Christopher; Córcoles, Antonio D.; Cruise, James; Di Meglio, Alberto; Duran, Ivan; Eckl, Thomas; Economou, Sophia; Eidenbenz, Stephan; Elmegreen, Bruce; Fare, Clyde; Faro, Ismael; Fernández, Cristina Sanz; Ferreira, Rodrigo Barros; Fuji, Keisuke; Fuller, Bryce; Gagliardi, Laura; Galli, Giulia; Glick, Jennifer R.; Gobbi, Isacco; Gokhale, Pranav; de la Puente Gonzalez, Salvador; Greiner, Johannes; Gropp, Bill; Grossi, Michele; Gull, Emanuel; Healy, Burns; Hermes, Matthew R.; Huang, Benchen; Humble, Travis S.; Ito, Nobuyasu; Izmaylov, Artur F.; Javadi-Abhari, Ali; Jennewein, Douglas; Jha, Shantenu; Jiang, Liang; Jones, Barbara; de Jong, Wibe Albert; Jurcevic, Petar; Kirby, William; Kister, Stefan; Kitagawa, Masahiro; Klassen, Joel; Klymko, Katherine; Koh, Kwangwon; Kondo, Masaaki; Kürkçüog̃lu, Dog̃a Murat; Kurowski, Krzysztof; Laino, Teodoro; Landfield, Ryan; Leininger, Matt; Leyton-Ortega, Vicente; Li, Ang; Lin, Meifeng; Liu, Junyu; Lorente, Nicolas; Luckow, Andre; Martiel, Simon; Martin-Fernandez, Francisco; Martonosi, Margaret; Marvinney, Claire; Medina, Arcesio Castaneda; Merten, Dirk; Mezzacapo, Antonio; Michielsen, Kristel; Mitra, Abhishek; Mittal, Tushar; Moon, Kyungsun; Moore, Joel; Mostame, Sarah; Motta, Mario; Na, Young-Hye; Nam, Yunseong; Narang, Prineha; Ohnishi, Yu-ya; Ottaviani, Daniele; Otten, Matthew; Pakin, Scott; Pascuzzi, Vincent R.; Pednault, Edwin; Piontek, Tomasz; Pitera, Jed; Rall, Patrick; Ravi, Gokul Subramanian; Robertson, Niall; Rossi, Matteo A.C.; Rydlichowski, Piotr; Ryu, Hoon; Samsonidze, Georgy; Sato, Mitsuhisa; Saurabh, Nishant; Sharma, Vidushi; Sharma, Kunal; Shin, Soyoung; Slessman, George; Steiner, Mathias; Sitdikov, Iskandar; Suh, In-Saeng; Switzer, Eric D.; Tang, Wei; Thompson, Joel; Todo, Synge; Tran, Minh C.; Trenev, Dimitar; Trott, Christian; Tseng, Huan-Hsin; Tubman, Norm M.; Tureci, Esin; Valiñas, David García; Vallecorsa, Sofia; Wever, Christopher; Wojciechowski, Konrad; Wu, Xiaodi; Yoo, Shinjae; Yoshioka, Nobuyuki; Yu, Victor Wen-zhe; Yunoki, Seiji; Zhuk, Sergiy; Zubarev, Dmitry

doi:10.1016/j.future.2024.04.060

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Journal Article · Fri May 31 00:00:00 EDT 2024 · Future Generations Computer Systems

DOI:https://doi.org/10.1016/j.future.2024.04.060· OSTI ID:2394738

Alexeev, Yuri ^[1]; Amsler, Maximilian; Barroca, Marco Antonio; Bassini, Sanzio; Battelle, Torey; Camps, Daan; Casanova, David; Choi, Young Jay; Chong, Frederic T.; Chung, Charles; Codella, Christopher; Córcoles, Antonio D.; Cruise, James; Di Meglio, Alberto; Duran, Ivan; Eckl, Thomas; Economou, Sophia; Eidenbenz, Stephan; Elmegreen, Bruce; Fare, Clyde more »

Argonne National Laboratory (ANL), Argonne, IL (United States); et al.
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
IBM, Yorktown Heights, NY (United States). Thomas J. Watson Research Center

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Computationally hard tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their resources for simulation, analysis, and data processing. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. Here in this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

🛈

This content will become publicly available on Sat May 31 00:00:00 EDT 2025

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357; SC0012704; AC02-05CH11231

OSTI ID:: 2394738

Alternate ID(s):: OSTI ID: 2438318; OSTI ID: 2446622

Report Number(s):: BNL-226072-2024-JAAM

Journal Information:: Future Generations Computer Systems, Vol. 160; ISSN 0167-739X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (346)

Digital quantum simulation of many-body non-Markovian dynamics Sweke, R.; Sanz, M.; Sinayskiy, I. Physical Review A, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevA.94.022317	journal	August 2016
Mapping local Hamiltonians of fermions to local Hamiltonians of spins Verstraete, F.; Cirac, J. I. Journal of Statistical Mechanics: Theory and Experiment, Vol. 2005, Issue 09 https://doi.org/10.1088/1742-5468/2005/09/P09012	journal	September 2005
Heisenberg-Limited Ground-State Energy Estimation for Early Fault-Tolerant Quantum Computers Lin, Lin; Tong, Yu PRX Quantum, Vol. 3, Issue 1 https://doi.org/10.1103/PRXQuantum.3.010318	journal	February 2022
Challenges in design of Kitaev materials: Magnetic interactions from competing energy scales Winter, Stephen M.; Li, Ying; Jeschke, Harald O. Physical Review B, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevB.93.214431	journal	June 2016
Considerations for evaluating thermodynamic properties with hybrid quantum-classical computing work flows Stober, Spencer T.; Harwood, Stuart M.; Trenev, Dimitar Physical Review A, Vol. 105, Issue 1 https://doi.org/10.1103/PhysRevA.105.012425	journal	January 2022
Structures and Energetics for O ₂ Formation in Photosystem II Siegbahn, Per E. M. Accounts of Chemical Research, Vol. 42, Issue 12 https://doi.org/10.1021/ar900117k	journal	December 2009
Quantum algorithm for simulating the dynamics of an open quantum system Wang, Hefeng; Ashhab, S.; Nori, Franco Physical Review A, Vol. 83, Issue 6 https://doi.org/10.1103/PhysRevA.83.062317	journal	June 2011
Scalable and High-Fidelity Quantum Random Access Memory in Spin-Photon Networks Chen, K. C.; Dai, W.; Errando-Herranz, C. PRX Quantum, Vol. 2, Issue 3 https://doi.org/10.1103/PRXQuantum.2.030319	journal	August 2021
Evidence for quantum annealing with more than one hundred qubits Boixo, Sergio; Rønnow, Troels F.; Isakov, Sergei V. Nature Physics, Vol. 10, Issue 3 https://doi.org/10.1038/nphys2900	journal	February 2014
A Bayesian analysis of classical shadows Lukens, Joseph M.; Law, Kody J. H.; Bennink, Ryan S. npj Quantum Information, Vol. 7, Issue 1 https://doi.org/10.1038/s41534-021-00447-6	journal	July 2021
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory Knizia, Gerald; Chan, Garnet Kin-Lic Physical Review Letters, Vol. 109, Issue 18 https://doi.org/10.1103/PhysRevLett.109.186404	journal	November 2012
Efficient Universal Blind Quantum Computation Giovannetti, Vittorio; Maccone, Lorenzo; Morimae, Tomoyuki Physical Review Letters, Vol. 111, Issue 23 https://doi.org/10.1103/PhysRevLett.111.230501	journal	December 2013
OpenMP: an industry standard API for shared-memory programming Dagum, L.; Menon, R. IEEE Computational Science and Engineering, Vol. 5, Issue 1 https://doi.org/10.1109/99.660313	journal	January 1998
Quantum spin liquid states Zhou, Yi; Kanoda, Kazushi; Ng, Tai-Kai Reviews of Modern Physics, Vol. 89, Issue 2 https://doi.org/10.1103/RevModPhys.89.025003	journal	April 2017
Benchmarking variational quantum eigensolvers for the square-octagon-lattice Kitaev model Li, Andy C. Y.; Alam, M. Sohaib; Iadecola, Thomas Physical Review Research, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevResearch.5.033071	journal	August 2023
Emulation of complex open quantum systems using superconducting qubits Mostame, Sarah; Huh, Joonsuk; Kreisbeck, Christoph Quantum Information Processing, Vol. 16, Issue 2 https://doi.org/10.1007/s11128-016-1489-3	journal	December 2016
Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory Mitra, Abhishek; Pham, Hung Q.; Pandharkar, Riddhish The Journal of Physical Chemistry Letters, Vol. 12, Issue 48 https://doi.org/10.1021/acs.jpclett.1c03229	journal	November 2021
Digital Quantum Simulation of Open Quantum Systems Using Quantum Imaginary–Time Evolution Kamakari, Hirsh; Sun, Shi-Ning; Motta, Mario PRX Quantum, Vol. 3, Issue 1 https://doi.org/10.1103/PRXQuantum.3.010320	journal	February 2022
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling Holmes, Adam A.; Tubman, Norm M.; Umrigar, C. J. Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00407	journal	August 2016
Bonsai Algorithm: Grow Your Own Fermion-to-Qubit Mappings Miller, Aaron; Zimborás, Zoltán; Knecht, Stefan PRX Quantum, Vol. 4, Issue 3 https://doi.org/10.1103/PRXQuantum.4.030314	journal	August 2023
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul Chemical Physics Letters, Vol. 350, Issue 3-4 https://doi.org/10.1016/S0009-2614(01)01303-3	journal	December 2001
Simulating Hamiltonian Dynamics with a Truncated Taylor Series Berry, Dominic W.; Childs, Andrew M.; Cleve, Richard Physical Review Letters, Vol. 114, Issue 9 https://doi.org/10.1103/PhysRevLett.114.090502	journal	March 2015
Systematic electronic structure in the cuprate parent state from quantum many-body simulations Cui, Zhi-Hao; Zhai, Huanchen; Zhang, Xing Science, Vol. 377, Issue 6611 https://doi.org/10.1126/science.abm2295	journal	September 2022
Probabilistic error cancellation with sparse Pauli–Lindblad models on noisy quantum processors van den Berg, Ewout; Minev, Zlatko K.; Kandala, Abhinav Nature Physics, Vol. 19, Issue 8 https://doi.org/10.1038/s41567-023-02042-2	journal	May 2023
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science Lau, Bryan T. G.; Knizia, Gerald; Berkelbach, Timothy C. The Journal of Physical Chemistry Letters, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jpclett.0c03274	journal	January 2021
Performance of DFT+ U Approaches in the Study of Catalytic Materials Capdevila-Cortada, Marçal; Łodziana, Zbigniew; López, Núria ACS Catalysis, Vol. 6, Issue 12 https://doi.org/10.1021/acscatal.6b01907	journal	November 2016
Density matrix formulation for quantum renormalization groups White, Steven R. Physical Review Letters, Vol. 69, Issue 19 https://doi.org/10.1103/PhysRevLett.69.2863	journal	November 1992
Automated optimization of large quantum circuits with continuous parameters Nam, Yunseong; Ross, Neil J.; Su, Yuan npj Quantum Information, Vol. 4, Issue 1 https://doi.org/10.1038/s41534-018-0072-4	journal	May 2018
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method Hermes, Matthew R.; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 15, Issue 2 https://doi.org/10.1021/acs.jctc.8b01009	journal	November 2018
Noisy gates for simulating quantum computers Di Bartolomeo, Giovanni; Vischi, Michele; Cesa, Francesco Physical Review Research, Vol. 5, Issue 4 https://doi.org/10.1103/PhysRevResearch.5.043210	journal	December 2023
The Ground State Electronic Energy of Benzene Eriksen, Janus J.; Anderson, Tyler A.; Deustua, J. Emiliano The Journal of Physical Chemistry Letters, Vol. 11, Issue 20 https://doi.org/10.1021/acs.jpclett.0c02621	journal	October 2020
Density functional theory in surface chemistry and catalysis Norskov, J. K.; Abild-Pedersen, F.; Studt, F. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006652108	journal	January 2011
Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3 Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep37925	journal	November 2016
Time-marching based quantum solvers for time-dependent linear differential equations Fang, Di; Lin, Lin; Tong, Yu Quantum, Vol. 7 https://doi.org/10.22331/q-2023-03-20-955	journal	March 2023
Improving Hamiltonian encodings with the Gray code Di Matteo, Olivia; McCoy, Anna; Gysbers, Peter Physical Review A, Vol. 103, Issue 4 https://doi.org/10.1103/PhysRevA.103.042405	journal	April 2021
Near- and long-term quantum algorithmic approaches for vibrational spectroscopy Sawaya, Nicolas P. D.; Paesani, Francesco; Tabor, Daniel P. Physical Review A, Vol. 104, Issue 6 https://doi.org/10.1103/PhysRevA.104.062419	journal	December 2021
Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy Schriber, Jeffrey B.; Evangelista, Francesco A. Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00725	journal	October 2017
CutQC: using small Quantum computers for large Quantum circuit evaluations Tang, Wei; Tomesh, Teague; Suchara, Martin ASPLOS '21: 26th ACM International Conference on Architectural Support for Programming Languages and Operating Systems, Proceedings of the 26th ACM International Conference on Architectural Support for Programming Languages and Operating Systems https://doi.org/10.1145/3445814.3446758	conference	April 2021
Quantum-classical hybrid algorithm using an error-mitigating N -representability condition to compute the Mott metal-insulator transition Smart, Scott E.; Mazziotti, David A. Physical Review A, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRevA.100.022517	journal	August 2019
A quantum computing view on unitary coupled cluster theory Anand, Abhinav; Schleich, Philipp; Alperin-Lea, Sumner Chemical Society Reviews, Vol. 51, Issue 5 https://doi.org/10.1039/D1CS00932J	journal	January 2022
Extending C++ for Heterogeneous Quantum-Classical Computing Mccaskey, Alexander; Nguyen, Thien; Santana, Anthony ACM Transactions on Quantum Computing, Vol. 2, Issue 2 https://doi.org/10.1145/3462670	journal	July 2021
Stripe order in the underdoped region of the two-dimensional Hubbard model Zheng, Bo-Xiao; Chung, Chia-Min; Corboz, Philippe Science, Vol. 358, Issue 6367 https://doi.org/10.1126/science.aam7127	journal	November 2017
Say NO to Optimization: A Nonorthogonal Quantum Eigensolver Baek, Unpil; Hait, Diptarka; Shee, James PRX Quantum, Vol. 4, Issue 3 https://doi.org/10.1103/PRXQuantum.4.030307	journal	July 2023
Metamaterials and Negative Refractive Index Smith, D. R.; Pendry, J. B.; Wiltshire, M. C. K. Science, Vol. 305, Issue 5685, p. 788-792 https://doi.org/10.1126/science.1096796	journal	August 2004
�ber das Paulische �quivalenzverbot Jordan, P.; Wigner, E. Zeitschrift f�r Physik, Vol. 47, Issue 9-10 https://doi.org/10.1007/BF01331938	journal	September 1928
Even More Efficient Quantum Computations of Chemistry Through Tensor Hypercontraction Lee, Joonho; Berry, Dominic W.; Gidney, Craig PRX Quantum, Vol. 2, Issue 3 https://doi.org/10.1103/PRXQuantum.2.030305	journal	July 2021
Extended dynamical mean-field theory and GW method Sun, Ping; Kotliar, Gabriel Physical Review B, Vol. 66, Issue 8 https://doi.org/10.1103/PhysRevB.66.085120	journal	August 2002
Approximate quantum Fourier transform with O(n log(n)) T gates Nam, Yunseong; Su, Yuan; Maslov, Dmitri npj Quantum Information, Vol. 6, Issue 1 https://doi.org/10.1038/s41534-020-0257-5	journal	March 2020
Rethinking α − RuCl 3 Maksimov, P. A.; Chernyshev, A. L. Physical Review Research, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevResearch.2.033011	journal	July 2020
Analytic Theory for the Dynamics of Wide Quantum Neural Networks Liu, Junyu; Najafi, Khadijeh; Sharma, Kunal Physical Review Letters, Vol. 130, Issue 15 https://doi.org/10.1103/PhysRevLett.130.150601	journal	April 2023
Quantum Random Access Memory Giovannetti, Vittorio; Lloyd, Seth; Maccone, Lorenzo Physical Review Letters, Vol. 100, Issue 16 https://doi.org/10.1103/PhysRevLett.100.160501	journal	April 2008
Proximate Kitaev quantum spin liquid behaviour in a honeycomb magnet Banerjee, A.; Bridges, C. A.; Yan, J. -Q. Nature Materials, Vol. 15, Issue 7 https://doi.org/10.1038/nmat4604	journal	April 2016
Controlling sound with acoustic metamaterials Cummer, Steven A.; Christensen, Johan; Alù, Andrea Nature Reviews Materials, Vol. 1, Issue 3 https://doi.org/10.1038/natrevmats.2016.1	journal	February 2016
Experimental Bayesian Quantum Phase Estimation on a Silicon Photonic Chip Paesani, S.; Gentile, A. A.; Santagati, R. Physical Review Letters, Vol. 118, Issue 10 https://doi.org/10.1103/PhysRevLett.118.100503	journal	March 2017
Simulating quantum chemistry in the seniority-zero space on qubit-based quantum computers Elfving, Vincent E.; Millaruelo, Marta; Gámez, José A. Physical Review A, Vol. 103, Issue 3 https://doi.org/10.1103/PhysRevA.103.032605	journal	March 2021
Hardware efficient quantum algorithms for vibrational structure calculations Ollitrault, Pauline J.; Baiardi, Alberto; Reiher, Markus Chemical Science, Vol. 11, Issue 26 https://doi.org/10.1039/D0SC01908A	journal	January 2020
Efficient arbitrary simultaneously entangling gates on a trapped-ion quantum computer Grzesiak, Nikodem; Blümel, Reinhold; Wright, Kenneth Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16790-9	journal	June 2020
Wireless body sensor networks based on metamaterial textiles Tian, Xi; Lee, Pui Mun; Tan, Yu Jun Nature Electronics, Vol. 2, Issue 6 https://doi.org/10.1038/s41928-019-0257-7	journal	June 2019
Quantum Private Queries Giovannetti, Vittorio; Lloyd, Seth; Maccone, Lorenzo Physical Review Letters, Vol. 100, Issue 23 https://doi.org/10.1103/PhysRevLett.100.230502	journal	June 2008
Scalable error mitigation for noisy quantum circuits produces competitive expectation values Kim, Youngseok; Wood, Christopher J.; Yoder, Theodore J. Nature Physics https://doi.org/10.1038/s41567-022-01914-3	journal	February 2023
Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface Mitra, Abhishek; Hermes, Matthew R.; Cho, Minsik The Journal of Physical Chemistry Letters, Vol. 13, Issue 32 https://doi.org/10.1021/acs.jpclett.2c01915	journal	August 2022
Variational quantum eigensolver with reduced circuit complexity Zhang, Yu; Cincio, Lukasz; Negre, Christian F. A. npj Quantum Information, Vol. 8, Issue 1 https://doi.org/10.1038/s41534-022-00599-z	journal	August 2022
Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states McClean, Jarrod R.; Kimchi-Schwartz, Mollie E.; Carter, Jonathan Physical Review A, Vol. 95, Issue 4 https://doi.org/10.1103/PhysRevA.95.042308	journal	April 2017
Are multi-quasiparticle interactions important in molecular ionization? Mejuto-Zaera, Carlos; Weng, Guorong; Romanova, Mariya The Journal of Chemical Physics, Vol. 154, Issue 12 https://doi.org/10.1063/5.0044060	journal	March 2021
Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computer Setia, Kanav; Whitfield, James D. The Journal of Chemical Physics, Vol. 148, Issue 16 https://doi.org/10.1063/1.5019371	journal	April 2018
Factorization Machines Rendle, Steffen 2010 IEEE 10th International Conference on Data Mining (ICDM), 2010 IEEE International Conference on Data Mining https://doi.org/10.1109/ICDM.2010.127	conference	December 2010
Elucidating reaction mechanisms on quantum computers Reiher, Markus; Wiebe, Nathan; Svore, Krysta M. Proceedings of the National Academy of Sciences, Vol. 114, Issue 29 https://doi.org/10.1073/pnas.1619152114	journal	July 2017
The Quantum Physics of Photosynthesis Ritz, Thorsten; Damjanović, Ana; Schulten, Klaus ChemPhysChem, Vol. 3, Issue 3 https://doi.org/10.1002/1439-7641(20020315)3:3<243::AID-CPHC243>3.0.CO;2-Y	journal	March 2002
Self-consistent G W calculations for semiconductors and insulators Shishkin, M.; Kresse, G. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235102	journal	June 2007
Quantum simulations of materials on near-term quantum computers Ma, He; Govoni, Marco; Galli, Giulia npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00353-z	journal	July 2020
Simulating lossy Gaussian boson sampling with matrix-product operators Liu, Minzhao; Oh, Changhun; Liu, Junyu Physical Review A, Vol. 108, Issue 5 https://doi.org/10.1103/PhysRevA.108.052604	journal	November 2023
Improved quantum algorithms for linear and nonlinear differential equations Krovi, Hari Quantum, Vol. 7 https://doi.org/10.22331/q-2023-02-02-913	journal	February 2023
Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics Sharma, Sandeep; Sivalingam, Kantharuban; Neese, Frank Nature Chemistry, Vol. 6, Issue 10 https://doi.org/10.1038/nchem.2041	journal	August 2014
Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase VandeVondele, Joost; Borštnik, Urban; Hutter, Jürg Journal of Chemical Theory and Computation, Vol. 8, Issue 10 https://doi.org/10.1021/ct200897x	journal	March 2012
First-principles determination of Heisenberg Hamiltonian parameters for the spin- 1 2 kagome antiferromagnet ZnCu 3 (OH) 6 Cl 2 Jeschke, Harald O.; Salvat-Pujol, Francesc; Valentí, Roser Physical Review B, Vol. 88, Issue 7 https://doi.org/10.1103/PhysRevB.88.075106	journal	August 2013
Localized Active Space-State Interaction: a Multireference Method for Chemical Insight Pandharkar, Riddhish; Hermes, Matthew R.; Cramer, Christopher J. Journal of Chemical Theory and Computation, Vol. 18, Issue 11 https://doi.org/10.1021/acs.jctc.2c00536	journal	October 2022
QCOR: A Language Extension Specification for the Heterogeneous Quantum-Classical Model of Computation Mintz, Tiffany M.; McCaskey, Alexander J.; Dumitrescu, Eugene F. ACM Journal on Emerging Technologies in Computing Systems, Vol. 16, Issue 2 https://doi.org/10.1145/3380964	journal	April 2020
Adaptive estimation of quantum observables Shlosberg, Ariel; Jena, Andrew J.; Mukhopadhyay, Priyanka Quantum, Vol. 7 https://doi.org/10.22331/q-2023-01-26-906	journal	January 2023
Advances in the Physics of High-Temperature Superconductivity Orenstein, J. Science, Vol. 288, Issue 5465 https://doi.org/10.1126/science.288.5465.468	journal	April 2000
The Complexity of the Local Hamiltonian Problem Kempe, Julia; Kitaev, Alexei; Regev, Oded SIAM Journal on Computing, Vol. 35, Issue 5 https://doi.org/10.1137/S0097539704445226	journal	January 2006
Assessment of various Hamiltonian partitionings for the electronic structure problem on a quantum computer using the Trotter approximation Martínez-Martínez, Luis A.; Yen, Tzu-Ching; Izmaylov, Artur F. Quantum, Vol. 7 https://doi.org/10.22331/q-2023-08-16-1086	journal	August 2023
J eff Description of the Honeycomb Mott Insulator α − RuCl 3 Koitzsch, A.; Habenicht, C.; Müller, E. Physical Review Letters, Vol. 117, Issue 12 https://doi.org/10.1103/PhysRevLett.117.126403	journal	September 2016
A massively parallel tensor contraction framework for coupled-cluster computations Solomonik, Edgar; Matthews, Devin; Hammond, Jeff R. Journal of Parallel and Distributed Computing, Vol. 74, Issue 12 https://doi.org/10.1016/j.jpdc.2014.06.002	journal	December 2014
Quantum Simulation of Electronic Structure with Linear Depth and Connectivity Kivlichan, Ian D.; McClean, Jarrod; Wiebe, Nathan Physical Review Letters, Vol. 120, Issue 11 https://doi.org/10.1103/PhysRevLett.120.110501	journal	March 2018
Quantum Algorithm for Systems of Linear Equations with Exponentially Improved Dependence on Precision Childs, Andrew M.; Kothari, Robin; Somma, Rolando D. SIAM Journal on Computing, Vol. 46, Issue 6 https://doi.org/10.1137/16M1087072	journal	January 2017
Quantum Embedding Theory for Strongly Correlated States in Materials Ma, He; Sheng, Nan; Govoni, Marco Journal of Chemical Theory and Computation, Vol. 17, Issue 4 https://doi.org/10.1021/acs.jctc.0c01258	journal	March 2021
Quantum machine learning Biamonte, Jacob; Wittek, Peter; Pancotti, Nicola Nature, Vol. 549, Issue 7671 https://doi.org/10.1038/nature23474	journal	September 2017
A Theory of Quantum Subspace Diagonalization Epperly, Ethan N.; Lin, Lin; Nakatsukasa, Yuji SIAM Journal on Matrix Analysis and Applications, Vol. 43, Issue 3 https://doi.org/10.1137/21M145954X	journal	August 2022
Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization Berry, Dominic W.; Gidney, Craig; Motta, Mario Quantum, Vol. 3 https://doi.org/10.22331/q-2019-12-02-208	journal	December 2019
Efficient classical simulation of the approximate quantum Fourier transform Yoran, Nadav; Short, Anthony J. Physical Review A, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevA.76.042321	journal	October 2007
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems Rossmannek, Max; Barkoutsos, Panagiotis Kl.; Ollitrault, Pauline J. The Journal of Chemical Physics, Vol. 154, Issue 11 https://doi.org/10.1063/5.0029536	journal	March 2021
Exact and efficient Lanczos method on a quantum computer Kirby, William; Motta, Mario; Mezzacapo, Antonio Quantum, Vol. 7 https://doi.org/10.22331/q-2023-05-23-1018	journal	May 2023
Very high-speed computing systems Flynn, M. J. Proceedings of the IEEE, Vol. 54, Issue 12 https://doi.org/10.1109/PROC.1966.5273	journal	January 1966
Accurate surface and adsorption energies from many-body perturbation theory Schimka, L.; Harl, J.; Stroppa, A. Nature Materials, Vol. 9, Issue 9 https://doi.org/10.1038/nmat2806	journal	July 2010
Calculation of Coulomb-interaction parameters for La 2 CuO 4 using a constrained-density-functional approach Hybertsen, Mark S.; Schlüter, Michael; Christensen, Niels E. Physical Review B, Vol. 39, Issue 13 https://doi.org/10.1103/PhysRevB.39.9028	journal	May 1989
Simulating Quantum Computation by Contracting Tensor Networks Markov, Igor L.; Shi, Yaoyun SIAM Journal on Computing, Vol. 38, Issue 3 https://doi.org/10.1137/050644756	journal	January 2008
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons Stair, Nicholas H.; Huang, Renke; Evangelista, Francesco A. Journal of Chemical Theory and Computation, Vol. 16, Issue 4 https://doi.org/10.1021/acs.jctc.9b01125	journal	February 2020
Thermal State Preparation via Rounding Promises Rall, Patrick; Wang, Chunhao; Wocjan, Pawel Quantum, Vol. 7 https://doi.org/10.22331/q-2023-10-10-1132	journal	October 2023
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach Angeli, Celestino; Borini, Stefano; Cestari, Mirko The Journal of Chemical Physics, Vol. 121, Issue 9 https://doi.org/10.1063/1.1778711	journal	September 2004
Probing dynamics in quantum materials with femtosecond X-rays Buzzi, Michele; Först, Michael; Mankowsky, Roman Nature Reviews Materials, Vol. 3, Issue 9 https://doi.org/10.1038/s41578-018-0024-9	journal	June 2018
The Bravyi-Kitaev transformation for quantum computation of electronic structure Seeley, Jacob T.; Richard, Martin J.; Love, Peter J. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4768229	journal	December 2012
Hamiltonian Simulation by Qubitization Low, Guang Hao; Chuang, Isaac L. Quantum, Vol. 3 https://doi.org/10.22331/q-2019-07-12-163	journal	July 2019
Predicting many properties of a quantum system from very few measurements Huang, Hsin-Yuan; Kueng, Richard; Preskill, John Nature Physics, Vol. 16, Issue 10 https://doi.org/10.1038/s41567-020-0932-7	journal	June 2020
Minimizing Estimation Runtime on Noisy Quantum Computers Wang, Guoming; Koh, Dax Enshan; Johnson, Peter D. PRX Quantum, Vol. 2, Issue 1 https://doi.org/10.1103/PRXQuantum.2.010346	journal	March 2021
Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register Wang, Ya; Dolde, Florian; Biamonte, Jacob ACS Nano, Vol. 9, Issue 8 https://doi.org/10.1021/acsnano.5b01651	journal	April 2015
Introduction of n -electron valence states for multireference perturbation theory Angeli, C.; Cimiraglia, R.; Evangelisti, S. The Journal of Chemical Physics, Vol. 114, Issue 23 https://doi.org/10.1063/1.1361246	journal	June 2001
Density functional theory and the band gap problem Perdew, John P. International Journal of Quantum Chemistry, Vol. 28, Issue S19 https://doi.org/10.1002/qua.560280846	journal	March 1985
Fermionic approach to variational quantum simulation of Kitaev spin models Jahin, Ammar; Li, Andy C. Y.; Iadecola, Thomas Physical Review A, Vol. 106, Issue 2 https://doi.org/10.1103/PhysRevA.106.022434	journal	August 2022
Recompilation-enhanced simulation of electron–phonon dynamics on IBM quantum computers Jaderberg, Benjamin; Eisfeld, Alexander; Jaksch, Dieter New Journal of Physics, Vol. 24, Issue 9 https://doi.org/10.1088/1367-2630/ac8a69	journal	September 2022
Architecture aware compilation of quantum circuits via lazy synthesis Martiel, Simon; Brugière, Timothée Goubault de Quantum, Vol. 6 https://doi.org/10.22331/q-2022-06-07-729	journal	June 2022
Performance of Density Functional Theory for Transition Metal Oxygen Bonds Moltved, Klaus A.; Kepp, Kasper P. ChemPhysChem, Vol. 20, Issue 23 https://doi.org/10.1002/cphc.201900862	journal	October 2019
Quantum approximate optimization of the long-range Ising model with a trapped-ion quantum simulator Pagano, Guido; Bapat, Aniruddha; Becker, Patrick Proceedings of the National Academy of Sciences, Vol. 117, Issue 41 https://doi.org/10.1073/pnas.2006373117	journal	October 2020
Real-Time Krylov Theory for Quantum Computing Algorithms Shen, Yizhi; Klymko, Katherine; Sud, James Quantum, Vol. 7 https://doi.org/10.22331/q-2023-07-25-1066	journal	July 2023
Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure Tranter, Andrew; Love, Peter J.; Mintert, Florian Entropy, Vol. 21, Issue 12 https://doi.org/10.3390/e21121218	journal	December 2019
Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware Klymko, Katherine; Mejuto-Zaera, Carlos; Cotton, Stephen J. PRX Quantum, Vol. 3, Issue 2 https://doi.org/10.1103/PRXQuantum.3.020323	journal	May 2022
Probing the Electronic Structure of Complex Systems by ARPES Damascelli, Andrea Physica Scripta, Vol. T109 https://doi.org/10.1238/Physica.Topical.109a00061	journal	January 2004
Quantum embedding theories to simulate condensed systems on quantum computers Vorwerk, Christian; Sheng, Nan; Govoni, Marco Nature Computational Science, Vol. 2, Issue 7 https://doi.org/10.1038/s43588-022-00279-0	journal	July 2022
Swift G W beyond 10,000 electrons using sparse stochastic compression Vlček, Vojtěch; Li, Wenfei; Baer, Roi Physical Review B, Vol. 98, Issue 7 https://doi.org/10.1103/PhysRevB.98.075107	journal	August 2018
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule Siegbahn, Per E. M.; Almlöf, Jan; Heiberg, Anders The Journal of Chemical Physics, Vol. 74, Issue 4 https://doi.org/10.1063/1.441359	journal	February 1981
Open MPI: Goals, Concept, and Design of a Next Generation MPI Implementation Gabriel, Edgar; Fagg, Graham E.; Bosilca, George Recent Advances in Parallel Virtual Machine and Message Passing Interface https://doi.org/10.1007/978-3-540-30218-6_19	book	January 2004
XACC: a system-level software infrastructure for heterogeneous quantum–classical computing McCaskey, Alexander J.; Lyakh, Dmitry I.; Dumitrescu, Eugene F. Quantum Science and Technology, Vol. 5, Issue 2 https://doi.org/10.1088/2058-9565/ab6bf6	journal	February 2020
Quantum-classical simulation of two-site dynamical mean-field theory on noisy quantum hardware Keen, Trevor; Maier, Thomas; Johnston, Steven Quantum Science and Technology, Vol. 5, Issue 3 https://doi.org/10.1088/2058-9565/ab7d4c	journal	April 2020
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method Siegbahn, Per; Heiberg, Anders; Roos, Björn Physica Scripta, Vol. 21, Issue 3-4 https://doi.org/10.1088/0031-8949/21/3-4/014	journal	January 1980
Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory Pham, Hung Q.; Hermes, Matthew R.; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 16, Issue 1 https://doi.org/10.1021/acs.jctc.9b00939	journal	November 2019
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations Li, Zhendong; Guo, Sheng; Sun, Qiming Nature Chemistry, Vol. 11, Issue 11 https://doi.org/10.1038/s41557-019-0337-3	journal	September 2019
First-principles treatment of Mott insulators: linearized QSGW+DMFT approach Choi, Sangkook; Kutepov, Andrey; Haule, Kristjan npj Quantum Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjquantmats.2016.1	journal	July 2016
Simulation of Quantum Circuits via Stabilizer Frames Garcia, Hector J.; Markov, Igor L. IEEE Transactions on Computers, Vol. 64, Issue 8 https://doi.org/10.1109/TC.2014.2360532	journal	August 2015
Ground-state energy estimation of the water molecule on a trapped-ion quantum computer Nam, Yunseong; Chen, Jwo-Sy; Pisenti, Neal C. npj Quantum Information, Vol. 6, Issue 1 https://doi.org/10.1038/s41534-020-0259-3	journal	April 2020
Quantum Power Method by a Superposition of Time-Evolved States Seki, Kazuhiro; Yunoki, Seiji PRX Quantum, Vol. 2, Issue 1 https://doi.org/10.1103/PRXQuantum.2.010333	journal	February 2021
Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems Li, Zhendong; Chan, Garnet Kin-Lic Journal of Chemical Theory and Computation, Vol. 13, Issue 6 https://doi.org/10.1021/acs.jctc.7b00270	journal	May 2017
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M. Chemical Physics, Vol. 48, Issue 2 https://doi.org/10.1016/0301-0104(80)80045-0	journal	May 1980
Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory Cui, Zhi-Hao; Zhu, Tianyu; Chan, Garnet Kin-Lic Journal of Chemical Theory and Computation, Vol. 16, Issue 1 https://doi.org/10.1021/acs.jctc.9b00933	journal	November 2019
Density functional theory: Its origins, rise to prominence, and future Jones, R. O. Reviews of Modern Physics, Vol. 87, Issue 3 https://doi.org/10.1103/RevModPhys.87.897	journal	August 2015
Reducing molecular electronic Hamiltonian simulation cost for linear combination of unitaries approaches Loaiza, Ignacio; Khah, Alireza Marefat; Wiebe, Nathan Quantum Science and Technology, Vol. 8, Issue 3 https://doi.org/10.1088/2058-9565/acd577	journal	May 2023
A deterministic alternative to the full configuration interaction quantum Monte Carlo method Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y. The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4955109	journal	July 2016
NVIDIA Tesla: A Unified Graphics and Computing Architecture Lindholm, Erik; Nickolls, John; Oberman, Stuart IEEE Micro, Vol. 28, Issue 2 https://doi.org/10.1109/MM.2008.31	journal	March 2008
CUDA Quantum: The Platform for Integrated Quantum-Classical Computing Kim, Jin-Sung; McCaskey, Alex; Heim, Bettina 2023 60th ACM/IEEE Design Automation Conference (DAC) https://doi.org/10.1109/DAC56929.2023.10247886	conference	July 2023
Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states Ten-no, Seiichiro The Journal of Chemical Physics, Vol. 138, Issue 16 https://doi.org/10.1063/1.4802766	journal	April 2013
Efficient and noise resilient measurements for quantum chemistry on near-term quantum computers Huggins, William J.; McClean, Jarrod R.; Rubin, Nicholas C. npj Quantum Information, Vol. 7, Issue 1 https://doi.org/10.1038/s41534-020-00341-7	journal	February 2021
From quantum matter to high-temperature superconductivity in copper oxides Keimer, B.; Kivelson, S. A.; Norman, M. R. Nature, Vol. 518, Issue 7538 https://doi.org/10.1038/nature14165	journal	February 2015
A quantum algorithm for string matching Niroula, Pradeep; Nam, Yunseong npj Quantum Information, Vol. 7, Issue 1 https://doi.org/10.1038/s41534-021-00369-3	journal	February 2021
Simulating physics with computers Feynman, Richard P. International Journal of Theoretical Physics, Vol. 21, Issue 6-7 https://doi.org/10.1007/BF02650179	journal	June 1982
SimuQ: A Framework for Programming Quantum Hamiltonian Simulation with Analog Compilation Peng, Yuxiang; Young, Jacob; Liu, Pengyu Proceedings of the ACM on Programming Languages, Vol. 8, Issue POPL https://doi.org/10.1145/3632923	journal	January 2024
Low-cost quantum circuits for classically intractable instances of the Hamiltonian dynamics simulation problem Nam, Yunseong; Maslov, Dmitri npj Quantum Information, Vol. 5, Issue 1 https://doi.org/10.1038/s41534-019-0152-0	journal	May 2019
Quantum chemistry as a benchmark for near-term quantum computers McCaskey, Alexander J.; Parks, Zachary P.; Jakowski, Jacek npj Quantum Information, Vol. 5, Issue 1 https://doi.org/10.1038/s41534-019-0209-0	journal	November 2019
Simulations of frustrated Ising Hamiltonians using quantum approximate optimization Lotshaw, Phillip C.; Xu, Hanjing; Khalid, Bilal Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 381, Issue 2241 https://doi.org/10.1098/rsta.2021.0414	journal	December 2022
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? Pham, Hung Q.; Bernales, Varinia; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b01248	journal	February 2018
Quantum Algorithm for Calculating Molecular Vibronic Spectra Sawaya, Nicolas P. D.; Huh, Joonsuk The Journal of Physical Chemistry Letters, Vol. 10, Issue 13 https://doi.org/10.1021/acs.jpclett.9b01117	journal	June 2019
Numerical evidence of fluctuating stripes in the normal state of high- T _c cuprate superconductors Huang, Edwin W.; Mendl, Christian B.; Liu, Shenxiu Science, Vol. 358, Issue 6367 https://doi.org/10.1126/science.aak9546	journal	November 2017
Continuous black-box optimization with an Ising machine and random subspace coding Izawa, Syun; Kitai, Koki; Tanaka, Shu Physical Review Research, Vol. 4, Issue 2 https://doi.org/10.1103/PhysRevResearch.4.023062	journal	April 2022
Electron correlations in narrow energy bands. II. The degenerate band case Hubbard, J. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 277, Issue 1369, p. 237-259 https://doi.org/10.1098/rspa.1964.0019	journal	January 1964
autoCAS : A Program for Fully Automated Multiconfigurational Calculations Stein, Christopher J.; Reiher, Markus Journal of Computational Chemistry https://doi.org/10.1002/jcc.25869	journal	June 2019
Universal Quantum Simulators Lloyd, S. Science, Vol. 273, Issue 5278 https://doi.org/10.1126/science.273.5278.1073	journal	August 1996
Qubit Coupled Cluster Method: A Systematic Approach to Quantum Chemistry on a Quantum Computer Ryabinkin, Ilya G.; Yen, Tzu-Ching; Genin, Scott N. Journal of Chemical Theory and Computation, Vol. 14, Issue 12 https://doi.org/10.1021/acs.jctc.8b00932	journal	November 2018
Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling Sharma, Prachi; Truhlar, Donald G.; Gagliardi, Laura Journal of the American Chemical Society, Vol. 142, Issue 39 https://doi.org/10.1021/jacs.0c06399	journal	September 2020
Approximating Decision Diagrams for Quantum Circuit Simulation Hillmich, Stefan; Zulehner, Alwin; Kueng, Richard ACM Transactions on Quantum Computing, Vol. 3, Issue 4 https://doi.org/10.1145/3530776	journal	July 2022
Self-Energy Embedding Theory (SEET) for Periodic Systems Rusakov, Alexander A.; Iskakov, Sergei; Tran, Lan Nguyen Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b00927	journal	November 2018
Quantum Method for Finite Element Simulation of Electromagnetic Problems Zhang, Jianan; Feng, Feng; Zhang, Q. J. 2021 IEEE MTT-S International Microwave Symposium (IMS) https://doi.org/10.1109/IMS19712.2021.9574852	conference	June 2021
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure Motta, Mario; Sung, Kevin J.; Whaley, K. Birgitta Chemical Science, Vol. 14, Issue 40 https://doi.org/10.1039/D3SC02516K	journal	January 2023
Error mitigation extends the computational reach of a noisy quantum processor Kandala, Abhinav; Temme, Kristan; Córcoles, Antonio D. Nature, Vol. 567, Issue 7749 https://doi.org/10.1038/s41586-019-1040-7	journal	March 2019
Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex Sarkar, Arup; Hermes, Matthew R.; Cramer, Christopher J. Journal of the American Chemical Society, Vol. 145, Issue 41 https://doi.org/10.1021/jacs.3c05277	journal	October 2023
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches Zuehlsdorff, Tim J.; Montoya-Castillo, Andrés; Napoli, Joseph A. The Journal of Chemical Physics, Vol. 151, Issue 7 https://doi.org/10.1063/1.5114818	journal	August 2019
Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding Verma, Shreya; Mitra, Abhishek; Jin, Yu The Journal of Physical Chemistry Letters, Vol. 14, Issue 34 https://doi.org/10.1021/acs.jpclett.3c01875	journal	August 2023
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits Sauza-de la Vega, Arturo; Pandharkar, Riddhish; Stroscio, Gautam D. JACS Au, Vol. 2, Issue 9 https://doi.org/10.1021/jacsau.2c00306	journal	September 2022
*Ab initio* calculations of quasiparticle band structure in correlated systems: LDA++ approach Lichtenstein, A. I.; Katsnelson, M. I. Physical Review B, Vol. 57, Issue 12 https://doi.org/10.1103/PhysRevB.57.6884	journal	March 1998
Projection algorithm for state preparation on quantum computers Stetcu, I.; Baroni, A.; Carlson, J. Physical Review C, Vol. 108, Issue 3 https://doi.org/10.1103/PhysRevC.108.L031306	journal	September 2023
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations Aryasetiawan, F.; Imada, M.; Georges, A. Physical Review B, Vol. 70, Issue 19 https://doi.org/10.1103/PhysRevB.70.195104	journal	November 2004
Deterministic improvements of quantum measurements with grouping of compatible operators, non-local transformations, and covariance estimates Yen, Tzu-Ching; Ganeshram, Aadithya; Izmaylov, Artur F. npj Quantum Information, Vol. 9, Issue 1 https://doi.org/10.1038/s41534-023-00683-y	journal	February 2023
Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi Nature Chemistry, Vol. 5, Issue 8 https://doi.org/10.1038/nchem.1677	journal	June 2013
A parallel, distributed memory implementation of the adaptive sampling configuration interaction method Williams-Young, David B.; Tubman, Norm M.; Mejuto-Zaera, Carlos The Journal of Chemical Physics, Vol. 158, Issue 21 https://doi.org/10.1063/5.0148650	journal	June 2023
Toward the first quantum simulation with quantum speedup Childs, Andrew M.; Maslov, Dmitri; Nam, Yunseong Proceedings of the National Academy of Sciences, Vol. 115, Issue 38 https://doi.org/10.1073/pnas.1801723115	journal	September 2018
Efficient Quantum Algorithms for Simulating Sparse Hamiltonians Berry, Dominic W.; Ahokas, Graeme; Cleve, Richard Communications in Mathematical Physics, Vol. 270, Issue 2 https://doi.org/10.1007/s00220-006-0150-x	journal	December 2006
Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory Haldar, Soumi; Mitra, Abhishek; Hermes, Matthew R. The Journal of Physical Chemistry Letters, Vol. 14, Issue 18 https://doi.org/10.1021/acs.jpclett.3c00551	journal	May 2023
Improved simulation of stabilizer circuits Aaronson, Scott; Gottesman, Daniel Physical Review A, Vol. 70, Issue 5 https://doi.org/10.1103/PhysRevA.70.052328	journal	November 2004
A quantum-quantum Metropolis algorithm Yung, M. -H.; Aspuru-Guzik, A. Proceedings of the National Academy of Sciences, Vol. 109, Issue 3 https://doi.org/10.1073/pnas.1111758109	journal	January 2012
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems Gagliardi, Laura; Truhlar, Donald G.; Li Manni, Giovanni Accounts of Chemical Research, Vol. 50, Issue 1 https://doi.org/10.1021/acs.accounts.6b00471	journal	December 2016
Read the fine print Aaronson, Scott Nature Physics, Vol. 11, Issue 4 https://doi.org/10.1038/nphys3272	journal	April 2015
Gutzwiller hybrid quantum-classical computing approach for correlated materials Yao, Yongxin; Zhang, Feng; Wang, Cai-Zhuang Physical Review Research, Vol. 3, Issue 1 https://doi.org/10.1103/PhysRevResearch.3.013184	journal	February 2021
Reduced density matrix sampling: Self-consistent embedding and multiscale electronic structure on current generation quantum computers Tilly, Jules; Sriluckshmy, P. V.; Patel, Akashkumar Physical Review Research, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevResearch.3.033230	journal	September 2021
Qubits as parafermions Wu, L. -A.; Lidar, D. A. Journal of Mathematical Physics, Vol. 43, Issue 9 https://doi.org/10.1063/1.1499208	journal	September 2002
Band-Structure Trend in Hole-Doped Cuprates and Correlation with T c max Pavarini, E.; Dasgupta, I.; Saha-Dasgupta, T. Physical Review Letters, Vol. 87, Issue 4 https://doi.org/10.1103/PhysRevLett.87.047003	journal	July 2001
Scattering Continuum and Possible Fractionalized Excitations in α − RuCl 3 Sandilands, Luke J.; Tian, Yao; Plumb, Kemp W. Physical Review Letters, Vol. 114, Issue 14 https://doi.org/10.1103/PhysRevLett.114.147201	journal	April 2015
Fermion-to-qubit mappings with varying resource requirements for quantum simulation Steudtner, Mark; Wehner, Stephanie New Journal of Physics, Vol. 20, Issue 6 https://doi.org/10.1088/1367-2630/aac54f	journal	June 2018
α − RuCl 3 : A spin-orbit assisted Mott insulator on a honeycomb lattice Plumb, K. W.; Clancy, J. P.; Sandilands, L. J. Physical Review B, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRevB.90.041112	journal	July 2014
Quantum simulation of quantum field theory in the light-front formulation Kreshchuk, Michael; Kirby, William M.; Goldstein, Gary Physical Review A, Vol. 105, Issue 3 https://doi.org/10.1103/PhysRevA.105.032418	journal	March 2022
Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations Chang, Chia-Chen; Rubenstein, Brenda M.; Morales, Miguel A. Physical Review B, Vol. 94, Issue 23 https://doi.org/10.1103/PhysRevB.94.235144	journal	December 2016
Quantum algorithms for open lattice field theory Hubisz, Jay; Sambasivam, Bharath; Unmuth-Yockey, Judah Physical Review A, Vol. 104, Issue 5 https://doi.org/10.1103/PhysRevA.104.052420	journal	November 2021
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations Li, Zhendong; Li, Junhao; Dattani, Nikesh S. The Journal of Chemical Physics, Vol. 150, Issue 2 https://doi.org/10.1063/1.5063376	journal	January 2019
Dynamical and thermal magnetic properties of the Kitaev spin liquid candidate α-RuCl3 Laurell, Pontus; Okamoto, Satoshi npj Quantum Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41535-019-0203-y	journal	January 2020
Multiconfiguration Pair-Density Functional Theory Li Manni, Giovanni; Carlson, Rebecca K.; Luo, Sijie Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct500483t	journal	August 2014
Wave Matrix Lindbladization II: General Lindbladians, Linear Combinations, and Polynomials Patel, Dhrumil; Wilde, Mark M. Open Systems & Information Dynamics, Vol. 30, Issue 03 https://doi.org/10.1142/S1230161223500142	journal	September 2023
Coherent science at the SwissFEL x-ray laser Patterson, B. D.; Abela, R.; Braun, H-H New Journal of Physics, Vol. 12, Issue 3 https://doi.org/10.1088/1367-2630/12/3/035012	journal	March 2010
Cloud Quantum Computing of an Atomic Nucleus Dumitrescu, E. F.; McCaskey, A. J.; Hagen, G. Physical Review Letters, Vol. 120, Issue 21 https://doi.org/10.1103/PhysRevLett.120.210501	journal	May 2018
The randomized measurement toolbox Elben, Andreas; Flammia, Steven T.; Huang, Hsin-Yuan Nature Reviews Physics, Vol. 5, Issue 1 https://doi.org/10.1038/s42254-022-00535-2	journal	December 2022
Construction of localized wave functions for a disordered optical lattice and analysis of the resulting Hubbard model parameters Zhou, S. Q.; Ceperley, D. M. Physical Review A, Vol. 81, Issue 1 https://doi.org/10.1103/PhysRevA.81.013402	journal	January 2010
Numerical canonical transformation approach to quantum many-body problems White, Steven R. The Journal of Chemical Physics, Vol. 117, Issue 16 https://doi.org/10.1063/1.1508370	journal	October 2002
Improving Quantum Measurements by Introducing “Ghost” Pauli Products Choi, Seonghoon; Yen, Tzu-Ching; Izmaylov, Artur F. Journal of Chemical Theory and Computation, Vol. 18, Issue 12 https://doi.org/10.1021/acs.jctc.2c00837	journal	November 2022
Longer-Baseline Telescopes Using Quantum Repeaters Gottesman, Daniel; Jennewein, Thomas; Croke, Sarah Physical Review Letters, Vol. 109, Issue 7 https://doi.org/10.1103/PhysRevLett.109.070503	journal	August 2012
Quantum computation of reactions on surfaces using local embedding Gujarati, Tanvi P.; Motta, Mario; Friedhoff, Triet Nguyen npj Quantum Information, Vol. 9, Issue 1 https://doi.org/10.1038/s41534-023-00753-1	journal	September 2023
High-Performance Transparent Radiative Cooler Designed by Quantum Computing Kim, Seongmin; Shang, Wenjie; Moon, Seunghyun ACS Energy Letters, Vol. 7, Issue 12 https://doi.org/10.1021/acsenergylett.2c01969	journal	November 2022
Electron-Phonon Systems on a Universal Quantum Computer Macridin, Alexandru; Spentzouris, Panagiotis; Amundson, James Physical Review Letters, Vol. 121, Issue 11 https://doi.org/10.1103/PhysRevLett.121.110504	journal	September 2018
Dissipative Quantum Church-Turing Theorem Kliesch, M.; Barthel, T.; Gogolin, C. Physical Review Letters, Vol. 107, Issue 12 https://doi.org/10.1103/PhysRevLett.107.120501	journal	September 2011
Szegedy Walk Unitaries for Quantum Maps Wocjan, Pawel; Temme, Kristan Communications in Mathematical Physics, Vol. 402, Issue 3 https://doi.org/10.1007/s00220-023-04797-4	journal	July 2023
Representation Learning via Quantum Neural Tangent Kernels Liu, Junyu; Tacchino, Francesco; Glick, Jennifer R. PRX Quantum, Vol. 3, Issue 3 https://doi.org/10.1103/PRXQuantum.3.030323	journal	August 2022
Fermionic Partial Tomography via Classical Shadows Zhao, Andrew; Rubin, Nicholas C.; Miyake, Akimasa Physical Review Letters, Vol. 127, Issue 11 https://doi.org/10.1103/PhysRevLett.127.110504	journal	September 2021
Spin liquids in frustrated magnets Balents, Leon Nature, Vol. 464, Issue 7286 https://doi.org/10.1038/nature08917	journal	March 2010
Anyons in an exactly solved model and beyond Kitaev, Alexei Annals of Physics, Vol. 321, Issue 1 https://doi.org/10.1016/j.aop.2005.10.005	journal	January 2006
Simulating Large Quantum Circuits on a Small Quantum Computer Peng, Tianyi; Harrow, Aram W.; Ozols, Maris Physical Review Letters, Vol. 125, Issue 15 https://doi.org/10.1103/PhysRevLett.125.150504	journal	October 2020
Fluid fermionic fragments for optimizing quantum measurements of electronic Hamiltonians in the variational quantum eigensolver Choi, Seonghoon; Loaiza, Ignacio; Izmaylov, Artur F. Quantum, Vol. 7 https://doi.org/10.22331/q-2023-01-03-889	journal	January 2023
Colloquium : Theory of intertwined orders in high temperature superconductors Fradkin, Eduardo; Kivelson, Steven A.; Tranquada, John M. Reviews of Modern Physics, Vol. 87, Issue 2 https://doi.org/10.1103/RevModPhys.87.457	journal	May 2015
Magnetic Order in the Pseudogap Phase of High- T C Superconductors Fauqué, B.; Sidis, Y.; Hinkov, V. Physical Review Letters, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevLett.96.197001	journal	May 2006
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory Zhou, Chen; Hermes, Matthew R.; Wu, Dihua Chemical Science, Vol. 13, Issue 26 https://doi.org/10.1039/D2SC01022D	journal	January 2022
Dynamics of the Kitaev-Heisenberg Model Gohlke, Matthias; Verresen, Ruben; Moessner, Roderich Physical Review Letters, Vol. 119, Issue 15 https://doi.org/10.1103/PhysRevLett.119.157203	journal	October 2017
Quantum Algorithm for Linear Systems of Equations Harrow, Aram W.; Hassidim, Avinatan; Lloyd, Seth Physical Review Letters, Vol. 103, Issue 15 https://doi.org/10.1103/PhysRevLett.103.150502	journal	October 2009
Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn ₁₂ ‐Acetate Batool, Javaria; Hahn, Torsten; Pederson, Mark R. Journal of Computational Chemistry, Vol. 40, Issue 26 https://doi.org/10.1002/jcc.26008	journal	June 2019
Magnetic order in α − RuCl 3 : A honeycomb-lattice quantum magnet with strong spin-orbit coupling Sears, J. A.; Songvilay, M.; Plumb, K. W. Physical Review B, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevB.91.144420	journal	April 2015
Localized Quantum Chemistry on Quantum Computers Otten, Matthew; Hermes, Matthew R.; Pandharkar, Riddhish Journal of Chemical Theory and Computation, Vol. 18, Issue 12 https://doi.org/10.1021/acs.jctc.2c00388	journal	November 2022
Data centers with quantum random access memory and quantum networks Liu, Junyu; Hann, Connor T.; Jiang, Liang Physical Review A, Vol. 108, Issue 3 https://doi.org/10.1103/PhysRevA.108.032610	journal	September 2023
Constant-Cost Implementations of Clifford Operations and Multiply-Controlled Gates Using Global Interactions Bravyi, Sergey; Maslov, Dmitri; Nam, Yunseong Physical Review Letters, Vol. 129, Issue 23 https://doi.org/10.1103/PhysRevLett.129.230501	journal	November 2022
Elementary gates for quantum computation Barenco, Adriano; Bennett, Charles H.; Cleve, Richard Physical Review A, Vol. 52, Issue 5 https://doi.org/10.1103/PhysRevA.52.3457	journal	November 1995
No Evidence for Spontaneous Orbital Currents in Numerical Studies of Three-Band Models for the CuO Planes of High Temperature Superconductors Greiter, Martin; Thomale, Ronny Physical Review Letters, Vol. 99, Issue 2 https://doi.org/10.1103/PhysRevLett.99.027005	journal	July 2007
Barren plateaus in quantum neural network training landscapes McClean, Jarrod R.; Boixo, Sergio; Smelyanskiy, Vadim N. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07090-4	journal	November 2018
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
Simulating Effective QED on Quantum Computers Stetina, Torin F.; Ciavarella, Anthony; Li, Xiaosong Quantum, Vol. 6 https://doi.org/10.22331/q-2022-01-18-622	journal	January 2022
Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes Huang, Benchen; Sheng, Nan; Govoni, Marco Journal of Chemical Theory and Computation, Vol. 19, Issue 5 https://doi.org/10.1021/acs.jctc.2c01119	journal	February 2023
Near-optimal ground state preparation Lin, Lin; Tong, Yu Quantum, Vol. 4 https://doi.org/10.22331/q-2020-12-14-372	journal	December 2020
On the generators of quantum dynamical semigroups Lindblad, G. Communications in Mathematical Physics, Vol. 48, Issue 2 https://doi.org/10.1007/BF01608499	journal	June 1976
The 3-band Hubbard-model versus the 1-band model for the high-T c cuprates: Pairing dynamics, superconductivity and the ground-state phase diagram Hanke, W.; Kiesel, M. L.; Aichhorn, M. The European Physical Journal Special Topics, Vol. 188, Issue 1 https://doi.org/10.1140/epjst/e2010-01294-y	journal	October 2010
Correlated electrons in high-temperature superconductors Dagotto, Elbio Reviews of Modern Physics, Vol. 66, Issue 3 https://doi.org/10.1103/RevModPhys.66.763	journal	July 1994
Functional models for the oxygen-evolving complex of photosystem II Cady, C.; Crabtree, R.; Brudvig, G. Coordination Chemistry Reviews, Vol. 252, Issue 3-4 https://doi.org/10.1016/j.ccr.2007.06.002	journal	February 2008
Mega-electron-volt ultrafast electron diffraction at SLAC National Accelerator Laboratory Weathersby, S. P.; Brown, G.; Centurion, M. Review of Scientific Instruments, Vol. 86, Issue 7 https://doi.org/10.1063/1.4926994	journal	July 2015
Equivalence between Fermion-to-Qubit Mappings in two Spatial Dimensions Chen, Yu-An; Xu, Yijia PRX Quantum, Vol. 4, Issue 1 https://doi.org/10.1103/PRXQuantum.4.010326	journal	March 2023
Utilizing high performance computing for chemistry: parallel computational chemistry de Jong, Wibe A.; Bylaska, Eric; Govind, Niranjan Physical Chemistry Chemical Physics, Vol. 12, Issue 26 https://doi.org/10.1039/c002859b	journal	January 2010
Designing metamaterials with quantum annealing and factorization machines Kitai, Koki; Guo, Jiang; Ju, Shenghong Physical Review Research, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevResearch.2.013319	journal	March 2020
Efficient quantum programming using EASE gates on a trapped-ion quantum computer Grzesiak, Nikodem; Maksymov, Andrii; Niroula, Pradeep Quantum, Vol. 6 https://doi.org/10.22331/q-2022-01-27-634	journal	January 2022
Unitary Selective Coupled-Cluster Method Fedorov, Dmitry A.; Alexeev, Yuri; Gray, Stephen K. Quantum, Vol. 6 https://doi.org/10.22331/q-2022-05-02-703	journal	May 2022
Electron Correlation and Ferromagnetism of Transition Metals Kanamori, Junjiro Progress of Theoretical Physics, Vol. 30, Issue 3 https://doi.org/10.1143/PTP.30.275	journal	September 1963
Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data Cox, Nicholas; Pantazis, Dimitrios A.; Lubitz, Wolfgang Annual Review of Biochemistry, Vol. 89, Issue 1 https://doi.org/10.1146/annurev-biochem-011520-104801	journal	June 2020
Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion Urbanek, Miroslav; Camps, Daan; Van Beeumen, Roel Journal of Chemical Theory and Computation, Vol. 16, Issue 9 https://doi.org/10.1021/acs.jctc.0c00447	journal	August 2020
Coreset Clustering on Small Quantum Computers Tomesh, Teague; Gokhale, Pranav; Anschuetz, Eric R. Electronics, Vol. 10, Issue 14 https://doi.org/10.3390/electronics10141690	journal	July 2021
First-Principles Approach to the Electronic Structure of Strongly Correlated Systems: Combining the G W Approximation and Dynamical Mean-Field Theory Biermann, S.; Aryasetiawan, F.; Georges, A. Physical Review Letters, Vol. 90, Issue 8 https://doi.org/10.1103/PhysRevLett.90.086402	journal	February 2003
Efficient Estimation of Pauli Observables by Derandomization Huang, Hsin-Yuan; Kueng, Richard; Preskill, John Physical Review Letters, Vol. 127, Issue 3 https://doi.org/10.1103/PhysRevLett.127.030503	journal	July 2021
On the controlled-NOT complexity of controlled-NOT–phase circuits Amy, Matthew; Azimzadeh, Parsiad; Mosca, Michele Quantum Science and Technology, Vol. 4, Issue 1 https://doi.org/10.1088/2058-9565/aad8ca	journal	September 2018
Towards an exact description of electronic wavefunctions in real solids Booth, George H.; Grüneis, Andreas; Kresse, Georg Nature, Vol. 493, Issue 7432 https://doi.org/10.1038/nature11770	journal	December 2012
Low rank representations for quantum simulation of electronic structure Motta, Mario; Ye, Erika; McClean, Jarrod R. npj Quantum Information, Vol. 7, Issue 1 https://doi.org/10.1038/s41534-021-00416-z	journal	May 2021
Quantum Algorithms for Simulating the Lattice Schwinger Model Shaw, Alexander F.; Lougovski, Pavel; Stryker, Jesse R. Quantum, Vol. 4 https://doi.org/10.22331/q-2020-08-10-306	journal	August 2020
OpenFermion: the electronic structure package for quantum computers McClean, Jarrod R.; Rubin, Nicholas C.; Sung, Kevin J. Quantum Science and Technology, Vol. 5, Issue 3 https://doi.org/10.1088/2058-9565/ab8ebc	journal	June 2020
Quantum simulation of partial differential equations: Applications and detailed analysis Jin, Shi; Liu, Nana; Yu, Yue Physical Review A, Vol. 108, Issue 3 https://doi.org/10.1103/PhysRevA.108.032603	journal	September 2023
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor Lancaster, K. M.; Roemelt, M.; Ettenhuber, P. Science, Vol. 334, Issue 6058 https://doi.org/10.1126/science.1206445	journal	November 2011
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
Towards quantum chemistry on a quantum computer Lanyon, B. P.; Whitfield, J. D.; Gillett, G. G. Nature Chemistry, Vol. 2, Issue 2 https://doi.org/10.1038/nchem.483	journal	January 2010
Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets Kandala, Abhinav; Mezzacapo, Antonio; Temme, Kristan Nature, Vol. 549, Issue 7671 https://doi.org/10.1038/nature23879	journal	September 2017
Absence of Mott Transition in an Exact Solution of the Short-Range, One-Band Model in One Dimension Lieb, Elliott H.; Wu, F. Y. Physical Review Letters, Vol. 20, Issue 25 https://doi.org/10.1103/PhysRevLett.20.1445	journal	June 1968
A non-orthogonal variational quantum eigensolver Huggins, William J.; Lee, Joonho; Baek, Unpil New Journal of Physics, Vol. 22, Issue 7 https://doi.org/10.1088/1367-2630/ab867b	journal	July 2020
Generalized Quantum Subspace Expansion Yoshioka, Nobuyuki; Hakoshima, Hideaki; Matsuzaki, Yuichiro Physical Review Letters, Vol. 129, Issue 2 https://doi.org/10.1103/PhysRevLett.129.020502	journal	July 2022
Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models Jackeli, G.; Khaliullin, G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.017205	journal	January 2009
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory Mitra, Abhishek; Hermes, Matthew R.; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 19, Issue 12 https://doi.org/10.1021/acs.jctc.3c00247	journal	June 2023
SV-sim Li, Ang; Fang, Bo; Granade, Christopher Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis https://doi.org/10.1145/3458817.3476169	conference	November 2021
Quantum vs. Classical Algorithms for Solving the Heat Equation Linden, Noah; Montanaro, Ashley; Shao, Changpeng Communications in Mathematical Physics, Vol. 395, Issue 2 https://doi.org/10.1007/s00220-022-04442-6	journal	August 2022
Cartan Subalgebra Approach to Efficient Measurements of Quantum Observables Yen, Tzu-Ching; Izmaylov, Artur F. PRX Quantum, Vol. 2, Issue 4 https://doi.org/10.1103/PRXQuantum.2.040320	journal	October 2021
Self-verifying variational quantum simulation of lattice models Kokail, C.; Maier, C.; van Bijnen, R. Nature, Vol. 569, Issue 7756 https://doi.org/10.1038/s41586-019-1177-4	journal	May 2019
Green’s Function Formulation of Quantum Defect Embedding Theory Sheng, Nan; Vorwerk, Christian; Govoni, Marco Journal of Chemical Theory and Computation, Vol. 18, Issue 6 https://doi.org/10.1021/acs.jctc.2c00240	journal	June 2022
Exploiting Dynamic Quantum Circuits in a Quantum Algorithm with Superconducting Qubits Córcoles, A. D.; Takita, Maika; Inoue, Ken Physical Review Letters, Vol. 127, Issue 10 https://doi.org/10.1103/PhysRevLett.127.100501	journal	August 2021
Q-BEEP: Quantum Bayesian Error Mitigation Employing Poisson Modeling over the Hamming Spectrum Stein, Samuel; Wiebe, Nathan; Ding, Yufei Proceedings of the 50th Annual International Symposium on Computer Architecture https://doi.org/10.1145/3579371.3589043	conference	June 2023
Phase diagram of α − RuCl 3 in an in-plane magnetic field Sears, J. A.; Zhao, Y.; Xu, Z. Physical Review B, Vol. 95, Issue 18 https://doi.org/10.1103/PhysRevB.95.180411	journal	May 2017
Resilience of Quantum Random Access Memory to Generic Noise Hann, Connor T.; Lee, Gideon; Girvin, S. M. PRX Quantum, Vol. 2, Issue 2 https://doi.org/10.1103/PRXQuantum.2.020311	journal	April 2021
Fault-Tolerant Resource Estimation of Quantum Random-Access Memories Matteo, Olivia Di; Gheorghiu, Vlad; Mosca, Michele IEEE Transactions on Quantum Engineering, Vol. 1 https://doi.org/10.1109/TQE.2020.2965803	journal	January 2020
Faster ground state preparation and high-precision ground energy estimation with fewer qubits Ge, Yimin; Tura, Jordi; Cirac, J. Ignacio Journal of Mathematical Physics, Vol. 60, Issue 2 https://doi.org/10.1063/1.5027484	journal	February 2019
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds Hait, Diptarka; Tubman, Norman M.; Levine, Daniel S. Journal of Chemical Theory and Computation, Vol. 15, Issue 10 https://doi.org/10.1021/acs.jctc.9b00674	journal	August 2019
Prospects for release-node quantum Monte Carlo Tubman, Norm M.; DuBois, Jonathan L.; Hood, Randolph Q. The Journal of Chemical Physics, Vol. 135, Issue 18 https://doi.org/10.1063/1.3659143	journal	November 2011
Recent Developments in Non-Fermi Liquid Theory Lee, Sung-Sik Annual Review of Condensed Matter Physics, Vol. 9, Issue 1 https://doi.org/10.1146/annurev-conmatphys-031016-025531	journal	March 2018
First-principles studies of strongly correlated states in defect spin qubits in diamond Ma, He; Sheng, Nan; Govoni, Marco Physical Chemistry Chemical Physics, Vol. 22, Issue 44 https://doi.org/10.1039/D0CP04585C	journal	January 2020
Iterative Qubit Coupled Cluster Approach with Efficient Screening of Generators Ryabinkin, Ilya G.; Lang, Robert A.; Genin, Scott N. Journal of Chemical Theory and Computation, Vol. 16, Issue 2 https://doi.org/10.1021/acs.jctc.9b01084	journal	January 2020
A variational eigenvalue solver on a photonic quantum processor Peruzzo, Alberto; McClean, Jarrod; Shadbolt, Peter Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5213	journal	July 2014
Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory D’Cunha, Ruhee; Crawford, T. Daniel; Motta, Mario The Journal of Physical Chemistry A, Vol. 127, Issue 15 https://doi.org/10.1021/acs.jpca.2c08430	journal	April 2023
Measurement Optimization Techniques for Excited Electronic States in Near-Term Quantum Computing Algorithms Choi, Seonghoon; Izmaylov, Artur F. Journal of Chemical Theory and Computation, Vol. 19, Issue 11 https://doi.org/10.1021/acs.jctc.3c00218	journal	May 2023
Quantum guidelines for solid-state spin defects Wolfowicz, Gary; Heremans, F. Joseph; Anderson, Christopher P. Nature Reviews Materials https://doi.org/10.1038/s41578-021-00306-y	journal	April 2021
Invited Review Article: Pump-probe microscopy Fischer, Martin C.; Wilson, Jesse W.; Robles, Francisco E. Review of Scientific Instruments, Vol. 87, Issue 3 https://doi.org/10.1063/1.4943211	journal	March 2016
Individualized configuration selection in CI calculations with subsequent energy extrapolation Buenker, Robert J.; Peyerimhoff, Sigrid D. Theoretica chimica acta, Vol. 35, Issue 1 https://doi.org/10.1007/PL00020553	journal	March 1974
A Framework for Data-Intensive Computing with Cloud Bursting Bicer, Tekin; Chiu, David; Agrawal, Gagan 2011 IEEE International Conference on Cluster Computing https://doi.org/10.1109/CLUSTER.2011.21	conference	September 2011
Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure Shen, Yangchao; Zhang, Xiang; Zhang, Shuaining Physical Review A, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevA.95.020501	journal	February 2017
Wave Matrix Lindbladization I: Quantum Programs for Simulating Markovian Dynamics Patel, Dhrumil; Wilde, Mark M. Open Systems & Information Dynamics, Vol. 30, Issue 02 https://doi.org/10.1142/S1230161223500105	journal	June 2023
Resource-Optimized Fermionic Local-Hamiltonian Simulation on a Quantum Computer for Quantum Chemistry Wang, Qingfeng; Li, Ming; Monroe, Christopher Quantum, Vol. 5 https://doi.org/10.22331/q-2021-07-26-509	journal	July 2021
Quantum Error Mitigation using Symmetry Expansion Cai, Zhenyu Quantum, Vol. 5 https://doi.org/10.22331/q-2021-09-21-548	journal	September 2021
Experimental error mitigation via symmetry verification in a variational quantum eigensolver Sagastizabal, R.; Bonet-Monroig, X.; Singh, M. Physical Review A, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevA.100.010302	journal	July 2019
Digital zero noise extrapolation for quantum error mitigation Giurgica-Tiron, Tudor; Hindy, Yousef; LaRose, Ryan 2020 IEEE International Conference on Quantum Computing and Engineering (QCE) https://doi.org/10.1109/QCE49297.2020.00045	conference	October 2020
Phase polynomials synthesis algorithms for NISQ architectures and beyond Vandaele, Vivien; Martiel, Simon; Goubault de Brugière, Timothée Quantum Science and Technology, Vol. 7, Issue 4 https://doi.org/10.1088/2058-9565/ac5a0e	journal	September 2022
Theory of high- T c superconductivity in oxides Emery, V. J. Physical Review Letters, Vol. 58, Issue 26 https://doi.org/10.1103/PhysRevLett.58.2794	journal	June 1987
Seamless High- Q Microwave Cavities for Multimode Circuit Quantum Electrodynamics Chakram, Srivatsan; Oriani, Andrew E.; Naik, Ravi K. Physical Review Letters, Vol. 127, Issue 10 https://doi.org/10.1103/PhysRevLett.127.107701	journal	August 2021
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Qubit-ADAPT-VQE: An Adaptive Algorithm for Constructing Hardware-Efficient Ansätze on a Quantum Processor Tang, Ho Lun; Shkolnikov, V. O.; Barron, George S. PRX Quantum, Vol. 2, Issue 2 https://doi.org/10.1103/PRXQuantum.2.020310	journal	April 2021
NMR Implementation of a Molecular Hydrogen Quantum Simulation with Adiabatic State Preparation Du, Jiangfeng; Xu, Nanyang; Peng, Xinhua Physical Review Letters, Vol. 104, Issue 3 https://doi.org/10.1103/PhysRevLett.104.030502	journal	January 2010
A Game of Surface Codes: Large-Scale Quantum Computing with Lattice Surgery Litinski, Daniel Quantum, Vol. 3 https://doi.org/10.22331/q-2019-03-05-128	journal	March 2019
Photosynthesis tunes quantum-mechanical mixing of electronic and vibrational states to steer exciton energy transfer Higgins, Jacob S.; Lloyd, Lawson T.; Sohail, Sara H. Proceedings of the National Academy of Sciences, Vol. 118, Issue 11 https://doi.org/10.1073/pnas.2018240118	journal	March 2021
Quantum algorithms and the finite element method Montanaro, Ashley; Pallister, Sam Physical Review A, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRevA.93.032324	journal	March 2016
Applying quantum algorithms to constraint satisfaction problems Campbell, Earl; Khurana, Ankur; Montanaro, Ashley Quantum, Vol. 3 https://doi.org/10.22331/q-2019-07-18-167	journal	July 2019
Variational Localized Active Space Self-Consistent Field Method Hermes, Matthew R.; Pandharkar, Riddhish; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 16, Issue 8 https://doi.org/10.1021/acs.jctc.0c00222	journal	June 2020
Generalized Self-Energy Embedding Theory Lan, Tran Nguyen; Zgid, Dominika The Journal of Physical Chemistry Letters, Vol. 8, Issue 10 https://doi.org/10.1021/acs.jpclett.7b00689	journal	May 2017
Shadow tomography based on informationally complete positive operator-valued measure Acharya, Atithi; Saha, Siddhartha; Sengupta, Anirvan M. Physical Review A, Vol. 104, Issue 5 https://doi.org/10.1103/PhysRevA.104.052418	journal	November 2021
The nitrogen-vacancy colour centre in diamond Doherty, Marcus W.; Manson, Neil B.; Delaney, Paul Physics Reports, Vol. 528, Issue 1 https://doi.org/10.1016/j.physrep.2013.02.001	journal	July 2013
Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory Haule, Kristjan Physical Review Letters, Vol. 115, Issue 19 https://doi.org/10.1103/PhysRevLett.115.196403	journal	November 2015
Simulating the Electronic Structure of Spin Defects on Quantum Computers Huang, Benchen; Govoni, Marco; Galli, Giulia PRX Quantum, Vol. 3, Issue 1 https://doi.org/10.1103/PRXQuantum.3.010339	journal	March 2022
Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory Knizia, Gerald; Chan, Garnet Kin-Lic Journal of Chemical Theory and Computation, Vol. 9, Issue 3 https://doi.org/10.1021/ct301044e	journal	February 2013
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space Booth, George H.; Thom, Alex J. W.; Alavi, Ali The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3193710	journal	January 2009
Fermionic response from fractionalization in an insulating two-dimensional magnet Nasu, J.; Knolle, J.; Kovrizhin, D. L. Nature Physics, Vol. 12, Issue 10 https://doi.org/10.1038/nphys3809	journal	July 2016
Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory Cui, Zhi-Hao; Sun, Chong; Ray, Ushnish Physical Review Research, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevResearch.2.043259	journal	November 2020
Learning to Measure: Adaptive Informationally Complete Generalized Measurements for Quantum Algorithms García-Pérez, Guillermo; Rossi, Matteo A. C.; Sokolov, Boris PRX Quantum, Vol. 2, Issue 4 https://doi.org/10.1103/PRXQuantum.2.040342	journal	November 2021
Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers Chilkuri, Vijay Gopal; DeBeer, Serena; Neese, Frank Inorganic Chemistry, Vol. 59, Issue 2 https://doi.org/10.1021/acs.inorgchem.9b00974	journal	June 2019
Facilitated Spin Models of Dissipative Quantum Glasses Olmos, Beatriz; Lesanovsky, Igor; Garrahan, Juan P. Physical Review Letters, Vol. 109, Issue 2 https://doi.org/10.1103/PhysRevLett.109.020403	journal	July 2012
Effect of Correlation on the Ferromagnetism of Transition Metals Gutzwiller, Martin C. Physical Review Letters, Vol. 10, Issue 5 https://doi.org/10.1103/PhysRevLett.10.159	journal	March 1963
Ground-State Preparation and Energy Estimation on Early Fault-Tolerant Quantum Computers via Quantum Eigenvalue Transformation of Unitary Matrices Dong, Yulong; Lin, Lin; Tong, Yu PRX Quantum, Vol. 3, Issue 4 https://doi.org/10.1103/PRXQuantum.3.040305	journal	October 2022
Witnessing eigenstates for quantum simulation of Hamiltonian spectra Santagati, Raffaele; Wang, Jianwei; Gentile, Antonio A. Science Advances, Vol. 4, Issue 1 https://doi.org/10.1126/sciadv.aap9646	journal	January 2018
Finite temperature quantum embedding theories for correlated systems Zgid, Dominika; Gull, Emanuel New Journal of Physics, Vol. 19, Issue 2 https://doi.org/10.1088/1367-2630/aa5d34	journal	February 2017
Classical Shadows With Noise Koh, Dax Enshan; Grewal, Sabee Quantum, Vol. 6 https://doi.org/10.22331/q-2022-08-16-776	journal	August 2022
Metal-insulator transitions Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263 https://doi.org/10.1103/RevModPhys.70.1039	journal	October 1998
Quantum Metropolis sampling Temme, K.; Osborne, T. J.; Vollbrecht, K. G. Nature, Vol. 471, Issue 7336 https://doi.org/10.1038/nature09770	journal	March 2011
Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers Goings, Joshua J.; White, Alec; Lee, Joonho Proceedings of the National Academy of Sciences, Vol. 119, Issue 38 https://doi.org/10.1073/pnas.2203533119	journal	September 2022
Quantum Filter Diagonalization with Compressed Double-Factorized Hamiltonians Cohn, Jeffrey; Motta, Mario; Parrish, Robert M. PRX Quantum, Vol. 2, Issue 4 https://doi.org/10.1103/PRXQuantum.2.040352	journal	December 2021
Quantum simulation of the Lindblad equation using a unitary decomposition of operators Schlimgen, Anthony W.; Head-Marsden, Kade; Sager, LeeAnn M. Physical Review Research, Vol. 4, Issue 2 https://doi.org/10.1103/PhysRevResearch.4.023216	journal	June 2022
Fermionic Quantum Computation Bravyi, Sergey B.; Kitaev, Alexei Yu. Annals of Physics, Vol. 298, Issue 1 https://doi.org/10.1006/aphy.2002.6254	journal	May 2002
Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers Rossmannek, Max; Pavošević, Fabijan; Rubio, Angel The Journal of Physical Chemistry Letters, Vol. 14, Issue 14 https://doi.org/10.1021/acs.jpclett.3c00330	journal	April 2023
Canonical transformation theory for multireference problems Yanai, Takeshi; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 124, Issue 19 https://doi.org/10.1063/1.2196410	journal	May 2006
How to factor 2048 bit RSA integers in 8 hours using 20 million noisy qubits Gidney, Craig; Ekerå, Martin Quantum, Vol. 5 https://doi.org/10.22331/q-2021-04-15-433	journal	April 2021
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution Motta, Mario; Sun, Chong; Tan, Adrian T. K. Nature Physics, Vol. 16, Issue 2 https://doi.org/10.1038/s41567-019-0704-4	journal	November 2019
Measurements of Quantum Hamiltonians with Locally-Biased Classical Shadows Hadfield, Charles; Bravyi, Sergey; Raymond, Rudy Communications in Mathematical Physics, Vol. 391, Issue 3 https://doi.org/10.1007/s00220-022-04343-8	journal	March 2022
Optimized SWAP networks with equivalent circuit averaging for QAOA Hashim, Akel; Rines, Rich; Omole, Victory Physical Review Research, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevResearch.4.033028	journal	July 2022
Compact fermion to qubit mappings Derby, Charles; Klassen, Joel; Bausch, Johannes Physical Review B, Vol. 104, Issue 3 https://doi.org/10.1103/PhysRevB.104.035118	journal	July 2021
The Hubbard Model Arovas, Daniel P.; Berg, Erez; Kivelson, Steven A. Annual Review of Condensed Matter Physics, Vol. 13, Issue 1 https://doi.org/10.1146/annurev-conmatphys-031620-102024	journal	November 2021
Correlated Lattice Fermions in d = ∞ Dimensions Metzner, Walter; Vollhardt, Dieter Physical Review Letters, Vol. 62, Issue 3 https://doi.org/10.1103/PhysRevLett.62.324	journal	January 1989
Ancilla-free implementation of generalized measurements for qubits embedded in a qudit space Fischer, Laurin E.; Miller, Daniel; Tacchino, Francesco Physical Review Research, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevResearch.4.033027	journal	July 2022
Low-overhead constructions for the fault-tolerant Toffoli gate Jones, Cody Physical Review A, Vol. 87, Issue 2 https://doi.org/10.1103/PhysRevA.87.022328	journal	February 2013
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method Tubman, Norm M.; Freeman, C. Daniel; Levine, Daniel S. Journal of Chemical Theory and Computation, Vol. 16, Issue 4 https://doi.org/10.1021/acs.jctc.8b00536	journal	March 2020
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Cao, Lili; Caldararu, Octav; Ryde, Ulf Journal of Chemical Theory and Computation, Vol. 14, Issue 12 https://doi.org/10.1021/acs.jctc.8b00778	journal	October 2018
Speeding Up Learning Quantum States Through Group Equivariant Convolutional Quantum Ansätze Zheng, Han; Li, Zimu; Liu, Junyu PRX Quantum, Vol. 4, Issue 2 https://doi.org/10.1103/PRXQuantum.4.020327	journal	May 2023
Properties of nitrogen-vacancy centers in diamond: the group theoretic approach Maze, J. R.; Gali, A.; Togan, E. New Journal of Physics, Vol. 13, Issue 2 https://doi.org/10.1088/1367-2630/13/2/025025	journal	February 2011
Chemistry of Quantum Spin Liquids Chamorro, Juan R.; McQueen, Tyrel M.; Tran, Thao T. Chemical Reviews, Vol. 121, Issue 5 https://doi.org/10.1021/acs.chemrev.0c00641	journal	November 2020
Architectures for a quantum random access memory Giovannetti, Vittorio; Lloyd, Seth; Maccone, Lorenzo Physical Review A, Vol. 78, Issue 5 https://doi.org/10.1103/PhysRevA.78.052310	journal	November 2008
QuEST and High Performance Simulation of Quantum Computers Jones, Tyson; Brown, Anna; Bush, Ian Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-47174-9	journal	July 2019
When strong correlations become weak: Consistent merging of G W and DMFT Boehnke, L.; Nilsson, F.; Aryasetiawan, F. Physical Review B, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevB.94.201106	journal	November 2016
Flexible mechanical metamaterials Bertoldi, Katia; Vitelli, Vincenzo; Christensen, Johan Nature Reviews Materials, Vol. 2, Issue 11 https://doi.org/10.1038/natrevmats.2017.66	journal	October 2017
Experimental realization of 105-qubit random access quantum memory Jiang, N.; Pu, Y. -F.; Chang, W. npj Quantum Information, Vol. 5, Issue 1 https://doi.org/10.1038/s41534-019-0144-0	journal	April 2019
Optically addressable molecular spins for quantum information processing Bayliss, S. L.; Laorenza, D. W.; Mintun, P. J. Science, Vol. 370, Issue 6522 https://doi.org/10.1126/science.abb9352	journal	November 2020
Evidence for the utility of quantum computing before fault tolerance Kim, Youngseok; Eddins, Andrew; Anand, Sajant Nature, Vol. 618, Issue 7965 https://doi.org/10.1038/s41586-023-06096-3	journal	June 2023
Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase Noodleman, Louis; Lovell, Timothy; Liu, Tiqing Current Opinion in Chemical Biology, Vol. 6, Issue 2 https://doi.org/10.1016/S1367-5931(02)00309-5	journal	April 2002
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry Wouters, Sebastian; Jiménez-Hoyos, Carlos A.; Sun, Qiming Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.6b00316	journal	May 2016
Electronic localization in the cuprates Martin, Richard L. Physical Review B, Vol. 53, Issue 23 https://doi.org/10.1103/PhysRevB.53.15501	journal	June 1996

Similar Records

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Technical Report · Thu Dec 14 00:00:00 EST 2023 · OSTI ID:2280557

Alexeev, Yuri; Eidenbenz, Stephan Johannes; Mezzacapo, Antonio; +1 more

Related Subjects

97 MATHEMATICS AND COMPUTING
quantum-centric supercomputing
quantum computing
materials science
high-performance computing
99 GENERAL AND MISCELLANEOUS

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Citation Formats

References (346)

Similar Records

Related Subjects