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Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and quantum computers.
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T. Helgaker, P. Jorgensen, and J. Olsen, Molecular electronic-structure theory (John Wiley & Sons, 2014)
2014
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D. Wecker, B. Bauer, B. K. Clark, M. B. Hastings, and M. Troyer, “Gate-count estimates for performing quantum chemistry on small quantum computers,” Phys. Rev. A 90
2014
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J. R. McClean, R. Babbush, P. J. Love, and A. Aspuru-Guzik, “Exploiting locality in quantum computation for quantum chemistry,” J. Phys. Chem. Lett. 5
2014
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A. Peruzzo, J. McClean, P. Shadbolt, M.-H. Yung, X.-Q. Zhou, P. J. Love, A. Aspuru-Guzik, and J. L. O’Brien, “A variational eigenvalue solver on a photonic quantum processor,” Nat. Commun. 5
2014
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H. Chen, X. Dai, X. Gong, L. He, and A. Zhou, “Adaptive finite element approximations for Kohn–Sham models,” Multiscale Model. Simul. 12
2014
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S. Szalay, M. Pfeffer, V. Murg, G. Barcza, F. Verstraete, R. Schneider, and Ö. Legeza, “Tensor product methods and entanglement optimization for ab initio quantum chemistry,” Int. J. Quantum Chem. 115
2015
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M. B. Hastings, D. Wecker, B. Bauer, and M. Troyer, “Improving Quantum Algorithms for Quantum Chemistry,” Quantum Information & Computation 15
2015
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2017
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B. Kanungo and V. Gavini, “Large-scale all-electron density functional theory calculations using an enriched finite-element basis,” Phys. Rev. B 95
2017
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M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid, and S. Zhang (Simons Collaboration on the Many-Electron Problem), “Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods,” Phys. Rev. X 7
2017
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J. Colless, V. Ramasesh, D. Dahlen, M. Blok, M. Kimchi-Schwartz, J. McClean, J. Carter, W. De Jong, and I. Siddiqi, “Computation of molecular spectra on a quantum processor with an error-resilient algorithm,” Phys. Rev. X 8
2018
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E. F. Dumitrescu, A. J. McCaskey, G. Hagen, G. R. Jansen, T. D. Morris, T. Papenbrock, R. C. Pooser, D. J. Dean, and P. Lougovski, “Cloud quantum computing of an atomic nucleus,” Phys. Rev. Lett. 120
2018
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2018
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G. H. Low and N. Wiebe, “Hamiltonian Simulation in the Interaction Picture,” arXiv:1805.00675 (2018)
2018
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A. S. Banerjee, L. Lin, P. Suryanarayana, C. Yang, and J. E. Pask, “Two-level Chebyshev filter based complementary subspace method for pushing the envelope of large-scale electronic structure calculations,” J. Chem. Theory Comput. 14
2018
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Q. Xu, P. Suryanarayana, and J. E. Pask, “Discrete discontinuous basis projection method for large-scale electronic structure calculations,” J. Chem. Phys. 149
2018
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I. D. Kivlichan, J. McClean, N. Wiebe, C. Gidney, A. Aspuru-Guzik, G. K.-L. Chan, and R. Babbush, “Quantum simulation of electronic structure with linear depth and connectivity,” Phys. Rev. Lett. 120
2018
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2018
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N. Rubin, R. Babbush, and J. McClean, “Application of Fermionic Marginal Constraints to Hybrid Quantum Algorithms,” New Journal of Physics 20
2018
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S. R. White and E. M. Stoudenmire, “Multisliced gausslet basis sets for electronic structure,” Phys. Rev. B 99
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