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Quantum simulation of materials is a promising application area of quantum computers.
Rostgaard, C. The Projector Augmented-wave Method. 2009; https://arxiv.org/abs/0910.1921
1921
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Lee, S.; Lee, J.; Zhai, H.; Tong, Y.; Dalzell, A. M.; Kumar, A.; Helms, P.; Gray, J.; Cui, Z.-H.; Liu, W.; others Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry. Nature communications 2023
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Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Physical Review B 1976
1976
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Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990
1990
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Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 1994
1994
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Kitaev, A. Y. Quantum measurements and the Abelian Stabilizer Problem. arXiv:quant-ph/9511026 1995
1995
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Goedecker, S.; Teter, M.; Hutter, J. Separable dual-space Gaussian pseudopotentials. Physical Review B 1996
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Feller, D. The role of databases in support of computational chemistry calculations. Journal of Computational Chemistry 1996
1996
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Abrams, D. S.; Lloyd, S. Simulation of Many-Body Fermi Systems on a Universal Quantum Computer. Physical Review Letters 1997
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Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn. Physical Review B 1998
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Abrams, D. S.; Lloyd, S. Quantum Algorithm Providing Exponential Speed Increase for Finding Eigenvalues and Eigenvectors. Physical Review Letters 1999
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Ortiz, G.; Gubernatis, J. E.; Knill, E.; Laflamme, R. Quantum algorithms for fermionic simulations. Physical Review A 2001
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Beveratos, A.; Brouri, R.; Gacoin, T.; Villing, A.; Poizat, J.-P.; Grangier, P. Single Photon Quantum Cryptography. Physical Review Letters 2002
2002
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Mayer, I. Simple theorems, proofs, and derivations in quantum chemistry ; Springer Science & Business Media, 2003
2003
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Roos, B. O.; Lindh, R.; Malmqvist, P.-A.; Veryazov, V.; Widmark, P.-O. Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set. The Journal of Physical Chemistry A 2004
2004
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Aspuru-Guzik, A.; Dutoi, A. D.; Love, P. J.; Head-Gordon, M. Simulated Quantum Computation of Molecular Energies. Science 2005
2005
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Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Real-space grid implementation of the projector augmented wave method. Physical Review B 2005
2005
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Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. Theoretical Chemistry Accounts 2005
2005
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2007
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Schuchardt, K. L.; Didier, B. T.; Elsethagen, T.; Sun, L.; Gurumoorthi, V.; Chase, J.; Li, J.; Windus, T. L. Basis Set Exchange: A Community Database for Computational Sciences. Journal of Chemical Information and Modeling 2007
2007
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Maze, J. R.; Stanwix, P. L.; Hodges, J. S.; Hong, S.; Taylor, J. M.; Cappellaro, P.; Jiang, L.; Dutt, M. V. G.; Togan, E.; Zibrov, A. S.; Yacoby, A.; Walsworth, R. L.; Lukin, M. D. Nanoscale magnetic sensing with an individual electronic spin in diamond. Nature 2008
2008
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Balasubramanian, G.; Chan, I. Y.; Kolesov, R.; Al-Hmoud, M.; Tisler, J.; Shin, C.; Kim, C.; Wojcik, A.; Hemmer, P. R.; Krueger, A.; Hanke, T.; Leitenstorfer, A.; Bratschitsch, R.; Jelezko, F.; Wrachtrup, J. Nanoscale imaging magnetometry with diamond spins under ambient conditions. Nature 2008
2008
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Taylor, J. M.; Cappellaro, P.; Childress, L.; Jiang, L.; Budker, D.; Hemmer, P. R.; Yacoby, A.; Walsworth, R.; Lukin, M. D. High-sensitivity diamond magnetometer with nanoscale resolution. Nature Physics 2008
2008
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Neumann, P.; Mizuochi, N.; Rempp, F.; Hemmer, P.; Watanabe, H.; Yamasaki, S.; Jacques, V.; Gaebel, T.; Jelezko, F.; Wrachtrup, J. Multipartite Entanglement Among Single Spins in Diamond. Science 2008
2008
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Marsman, M.; Grüneis, A.; Paier, J.; Kresse, G. Second-order Møller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set. The Journal of Chemical Physics 2009
2009
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Aquilante, F.; Todorova, T. K.; Gagliardi, L.; Pedersen, T. B.; Roos, B. O. Systematic truncation of the virtual space in multiconfigurational perturbation theory. The Journal of Chemical Physics 2009
2009
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Grüneis, A.; Marsman, M.; Kresse, G. Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties. The Journal of Chemical Physics 2010
2010
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Nielsen, M. A.; Chuang, I. L. Quantum computation and quantum information , 10th ed.; Cambridge University Press: Cambridge ; New York, 2010
2010
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Ohnishi, Y.-y.; Hirata, S. Logarithm second-order many-body perturbation method for extended systems. The Journal of Chemical Physics 2010
2010
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Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dułak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A.; Kristoffersen, H. H.; Kuisma, M.; Larsen, A. H.; Lehtovaara, L.; Ljungberg, M.; Lopez-Acevedo, O.; Moses, P. G.; Ojanen, J.; Olsen, T.; Petzold, V.; Romero, N. A.; Stausholm-Møller, J.; Strange, M.; Tritsaris, G. A.; Vanin, M.; Walter, M.; Hammer, B.; Häkkinen, H.; Madsen, G. K. H.; Nieminen, R. M.; Nørskov, J. K.; Puska, M.; Rantala, T. T.; Schiøtz, J.; Thygesen, K. S.; Jacobsen, K. W. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. Journal of Physics: Condensed Matter 2010
2010
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Weber, J. R.; Koehl, W. F.; Varley, J. B.; Janotti, A.; Buckley, B. B.; Van de Walle, C. G.; Awschalom, D. D. Quantum computing with defects. Proceedings of the National Academy of Sciences 2010
2010
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Ma, Y.; Rohlfing, M.; Gali, A. Excited states of the negatively charged nitrogen-vacancy color center in diamond. Physical Review B 2010
2010
Cited alongside, same era.
Grüneis, A.; Booth, G. H.; Marsman, M.; Spencer, J.; Alavi, A.; Kresse, G. Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set. Journal of Chemical Theory and Computation 2011
2011
Cited alongside, same era.
Aharonovich, I.; Castelletto, S.; Simpson, D. A.; Su, C.-H.; Greentree, A. D.; Prawer, S. Diamond-based single-photon emitters. Reports on Progress in Physics 2011
2011
Cited alongside, same era.
Fowler, A. G.; Mariantoni, M.; Martinis, J. M.; Cleland, A. N. Surface Codes: Towards Practical Large-Scale Quantum Computation. Physical Review A - Atomic, Molecular, and Optical Physics 2012
2012
Cited alongside, same era.
Hamann, D. R. Optimized norm-conserving Vanderbilt pseudopotentials. Physical Review B 2013
Gilyén, A.; Su, Y.; Low, G. H.; Wiebe, N. Quantum singular value transformation and beyond: exponential improvements for quantum matrix arithmetics. Proceedings of the 51st Annual ACM SIGACT Symposium on Theory of Computing. 2019; pp 193–204
2019
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McClean, J. R.; Rubin, N. C.; Sung, K. J.; Kivlichan, I. D.; Bonet-Monroig, X.; Cao, Y.; Dai, C.; Fried, E. S.; Gidney, C.; Gimby, B.; others OpenFermion: the electronic structure package for quantum computers. Quantum Science and Technology 2020
2020
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Sun, Q.; Zhang, X.; Banerjee, S.; Bao, P.; Barbry, M.; Blunt, N. S.; Bogdanov, N. A.; Booth, G. H.; Chen, J.; Cui, Z.-H.; Eriksen, J. J.; Gao, Y.; Guo, S.; Hermann, J.; Hermes, M. R.; Koh, K.; Koval, P.; Lehtola, S.; Li, Z.; Liu, J.; Mardirossian, N.; McClain, J. D.; Motta, M.; Mussard, B.; Pham, H. Q.; Pulkin, A.; Purwanto, W.; Robinson, P. J.; Ronca, E.; Sayfutyarova, E. R.; Scheurer, M.; Schurkus, H. F.; Smith, J. E. T.; Sun, C.; Sun, S.-N.; Upadhyay, S.; Wagner, L. K.; Wang, X.; White, A.; Whitfield, J. D.; Williamson, M. J.; Wouters, S.; Yang, J.; Yu, J. M.; Zhu, T.; Berkelbach, T. C.; Sharma, S.; Sokolov, A. Y.; Chan, G. K.-L. Recent developments in the PySCF program package. The Journal of Chemical Physics 2020
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2013
Cited alongside, same era.
Sundararaman, R.; Arias, T. A. Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems. Phys. Rev. B 2013
2013
Cited alongside, same era.
Doherty, M. W.; Manson, N. B.; Delaney, P.; Jelezko, F.; Wrachtrup, J.; Hollenberg, L. C. The nitrogen-vacancy colour centre in diamond. Physics Reports 2013
2013
Cited alongside, same era.
Jones, C. Novel Constructions for the Fault-Tolerant Toffoli Gate. Physical Review A 2013
2013
Cited alongside, same era.
Eastin, B. Distilling One-Qubit Magic States into Toffoli States. Physical Review A 2013
2013
Cited alongside, same era.
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S. Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals. Critical Reviews in Solid State and Materials Sciences 2014
2014
Cited alongside, same era.
Schirhagl, R.; Chang, K.; Loretz, M.; Degen, C. L. Nitrogen-Vacancy Centers in Diamond: Nanoscale Sensors for Physics and Biology. Annual Review of Physical Chemistry 2014
2014
Cited alongside, same era.
Waldherr, G.; Wang, Y.; Zaiser, S.; Jamali, M.; Schulte-Herbrüggen, T.; Abe, H.; Ohshima, T.; Isoya, J.; Du, J. F.; Neumann, P.; Wrachtrup, J. Quantum error correction in a solid-state hybrid spin register. Nature 2014
2014
Cited alongside, same era.
2020
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Ma, H.; Govoni, M.; Galli, G. Quantum simulations of materials on near-term quantum computers. npj Computational Materials 2020
2020
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Lee, J.; Berry, D. W.; Gidney, C.; Huggins, W. J.; McClean, J. R.; Wiebe, N.; Babbush, R. Even More Efficient Quantum Computations of Chemistry Through Tensor Hypercontraction. PRX Quantum 2021
2021
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Su, Y.; Berry, D. W.; Wiebe, N.; Rubin, N.; Babbush, R. Fault-Tolerant Quantum Simulations of Chemistry in First Quantization. Physical Review X Quantum 2021
2021
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Motta, M.; Ye, E.; McClean, J. R.; Li, Z.; Minnich, A. J.; Babbush, R.; Chan, G. K.-L. Low rank representations for quantum simulation of electronic structure. npj Quantum Information 2021
2021
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Bhandari, C.; Wysocki, A. L.; Economou, S. E.; Dev, P.; Park, K. Multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond. Physical Review B 2021
2021
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Humer, M.; Harding, M. E.; Schlipf, M.; Taheridehkordi, A.; Sukurma, Z.; Klopper, W.; Kresse, G. Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods. The Journal of Chemical Physics 2022
2022
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Jin, Y.; Govoni, M.; Galli, G. Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond. npj Computational Materials 2022
2022
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Muechler, L.; Badrtdinov, D. I.; Hampel, A.; Cano, J.; Rösner, M.; Dreyer, C. E. Quantum embedding methods for correlated excited states of point defects: Case studies and challenges. Physical Review B 2022
2022
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Blunt, N. S.; Camps, J.; Crawford, O.; Izsák, R.; Leontica, S.; Mirani, A.; Moylett, A. E.; Scivier, S. A.; Sünderhauf, C.; Schopf, P.; Taylor, J. M.; Holzmann, N. Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications. Journal of Chemical Theory and Computation 2022
2022
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Krinner, S.; Lacroix, N.; Remm, A.; Di Paolo, A.; Genois, E.; Leroux, C.; Hellings, C.; Lazar, S.; Swiadek, F.; Herrmann, J.; Norris, G. J.; Andersen, C. K.; Müller, M.; Blais, A.; Eichler, C.; Wallraff, A. Realizing Repeated Quantum Error Correction in a Distance-Three Surface Code. Nature 2022
2022
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Song, D.; Bauman, N. P.; Prawiroatmodjo, G.; Peng, B.; Granade, C.; Rosso, K. M.; Low, G. H.; Roetteler, M.; Kowalski, K.; Bylaska, E. J. Periodic plane-wave electronic structure calculations on quantum computers. Materials Theory 2023
2023
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Ivanov, A. V.; Sünderhauf, C.; Holzmann, N.; Ellaby, T.; Kerber, R. N.; Jones, G.; Camps, J. Quantum computation for periodic solids in second quantization. Physical Review Research 2023
2023
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Rubin, N. C.; Berry, D. W.; Malone, F. D.; White, A. F.; Khattar, T.; DePrince, A. E.; Sicolo, S.; Küehn, M.; Kaicher, M.; Lee, J.; Babbush, R. Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals. PRX Quantum 2023
2023
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2023
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2023
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Bosoni, E.; Beal, L.; Bercx, M.; Blaha, P.; Blügel, S.; Bröder, J.; Callsen, M.; Cottenier, S.; Degomme, A.; Dikan, V.; Eimre, K.; Flage-Larsen, E.; Fornari, M.; Garcia, A.; Genovese, L.; Giantomassi, M.; Huber, S. P.; Janssen, H.; Kastlunger, G.; Krack, M.; Kresse, G.; Kühne, T. D.; Lejaeghere, K.; Madsen, G. K. H.; Marsman, M.; Marzari, N.; Michalicek, G.; Mirhosseini, H.; Müller, T. M. A.; Petretto, G.; Pickard, C. J.; Poncé, S.; Rignanese, G.-M.; Rubel, O.; Ruh, T.; Sluydts, M.; Vanpoucke, D. E. P.; Vijay, S.; Wolloch, M.; Wortmann, D.; Yakutovich, A. V.; Yu, J.; Zadoks, A.; Zhu, B.; Pizzi, G. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics 2023
2023
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2023
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2023
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Ivanov, A. V.; Schmerwitz, Y. L. A.; Levi, G.; Jónsson, H. Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations. SciPost Physics 2023
2023
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Simula, K. A.; Makkonen, I. Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo. Phys. Rev. B 2023
2023
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Haldar, S.; Mitra, A.; Hermes, M. R.; Gagliardi, L. Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory. The Journal of Physical Chemistry Letters 2023
2023
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Izsák, R.; Ivanov, A. V.; Blunt, N. S.; Holzmann, N.; Neese, F. Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation 2023
2023
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Google Quantum AI; Acharya, R.; Aleiner, I.; Allen, R.; Andersen, T. I.; Ansmann, M.; Arute, F.; Arya, K.; Asfaw, A.; Atalaya, J.; Babbush, R.; Bacon, D.; Bardin, J. C.; Basso, J.; Bengtsson, A.; Boixo, S.; Bortoli, G.; Bourassa, A.; Bovaird, J.; Brill, L.; Broughton, M.; Buckley, B. B.; Buell, D. A.; Burger, T.; Burkett, B.; Bushnell, N.; Chen, Y.; Chen, Z.; Chiaro, B.; Cogan, J.; Collins, R.; Conner, P.; Courtney, W.; Crook, A. L.; Curtin, B.; Debroy, D. M.; Del Toro Barba, A.; Demura, S.; Dunsworth, A.; Eppens, D.; Erickson, C.; Faoro, L.; Farhi, E.; Fatemi, R.; Flores Burgos, L.; Forati, E.; Fowler, A. G.; Foxen, B.; Giang, W.; Gidney, C.; Gilboa, D.; Giustina, M.; Grajales Dau, A.; Gross, J. A.; Habegger, S.; Hamilton, M. C.; Harrigan, M. P.; Harrington, S. D.; Higgott, O.; Hilton, J.; Hoffmann, M.; Hong, S.; Huang, T.; Huff, A.; Huggins, W. J.; Ioffe, L. B.; Isakov, S. V.; Iveland, J.; Jeffrey, E.; Jiang, Z.; Jones, C.; Juhas, P.; Kafri, D.; Kechedzhi, K.; Kelly, J.; Khattar, T.; Khezri, M.; Kieferová, M.; Kim, S.; Kitaev, A.; Klimov, P. V.; Klots, A. R.; Korotkov, A. N.; Kostritsa, F.; Kreikebaum, J. M.; Landhuis, D.; Laptev, P.; Lau, K.-M.; Laws, L.; Lee, J.; Lee, K.; Lester, B. J.; Lill, A.; Liu, W.; Locharla, A.; Lucero, E.; Malone, F. D.; Marshall, J.; Martin, O.; McClean, J. R.; McCourt, T.; McEwen, M.; Megrant, A.; Meurer Costa, B.; Mi, X.; Miao, K. C.; Mohseni, M.; Montazeri, S.; Morvan, A.; Mount, E.; Mruczkiewicz, W.; Naaman, O.; Neeley, M.; Neill, C.; Nersisyan, A.; Neven, H.; Newman, M.; Ng, J. H.; Nguyen, A.; Nguyen, M.; Niu, M. Y.; O’Brien, T. E.; Opremcak, A.; Platt, J.; Petukhov, A.; Potter, R.; Pryadko, L. P.; Quintana, C.; Roushan, P.; Rubin, N. C.; Saei, N.; Sank, D.; Sankaragomathi, K.; Satzinger, K. J.; Schurkus, H. F.; Schuster, C.; Shearn, M. J.; Shorter, A.; Shvarts, V.; Skruzny, J.; Smelyanskiy, V.; Smith, W. C.; Sterling, G.; Strain, D.; Szalay, M.; Torres, A.; Vidal, G.; Villalonga, B.; Vollgraff Heidweiller, C.; White, T.; Xing, C.; Yao, Z. J.; Yeh, P.; Yoo, J.; Young, G.; Zalcman, A.; Zhang, Y.; Zhu, N. Suppressing quantum errors by scaling a surface code logical qubit. Nature 2023
2023
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2023
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Clinton, L.; Cubitt, T.; Flynn, B.; Gambetta, F. M.; Klassen, J.; Montanaro, A.; Piddock, S.; Santos, R. A.; Sheridan, E. Towards near-term quantum simulation of materials. Nature Communications 2024
2024
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2024
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2024
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