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Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers.
Alternative coupled-cluster ansätze II. The unitary coupled-cluster method
Bartlett, R. J., Kucharski, S. A. & Noga, J · 1989
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Error analysis and improvements of coupled-cluster theory
Kutzelnigg, W · 1991
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Approximating full configuration interaction with selected configuration interaction and perturbation theory
Harrison, R. J · 1991
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Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm
Povill, A., Rubio, J. & Illas, F · 1992
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Quantum measurements and the Abelian Stabilizer Problem
Kitaev, A. Y · 1995
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Universal quantum simulators
Lloyd, S · 1996
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Polarized atomic orbitals for self-consistent field electronic structure calculations
Lee, M. S. & Head-Gordon, M · 1998
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Perturbatively selected CI as an optimal source for externally corrected CCSD
Peris, G., Planelles, J., Malrieu, J.-P. & Paldus, J · 1999
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Structure of the exact wave function
Nakatsuji, H · 2000
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Can the Eigenstates of a Many-Body Hamiltonian Be Represented Exactly Using a General Two-Body Cluster Expansion?
Nooijen, M · 2000
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Structure of the exact wave function. II. Iterative configuration interaction method
Nakatsuji, H. & Davidson, E. R · 2001
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SciPy: Open source scientific tools for Python (2001–)
Jones, E., Travis, O. & Peterson, P · 2001
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Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis
Nakatsuji, H. & Ehara, M · 2002
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Polarized atomic orbitals for linear scaling methods
Berghold, G., Parrinello, M. & Hutter, J · 2002
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Molecule intrinsic minimal basis sets. I. Exact resolution of <i>ab initio</i> optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals
Lu, W. C. et al · 2004
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Simulated quantum computation of molecular energies
Aspuru-Guzik, A., Dutoi, A. D., Love, P. J. & Head-Gordon, M · 2005
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Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules
Nakatsuji, H. & Ehara, M · 2005
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Finding Exponential Product Formulas of Higher Orders
Hatano, N. & Suzuki, M · 2005
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New perspectives on unitary coupled-cluster theory
Taube, A. G. & Bartlett, R. J · 2006
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Towards quantum chemistry on a quantum computer
Lanyon, B. P. et al · 2010
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An adaptive coupled-cluster theory: @CC approach
Lyakh, D. I. & Bartlett, R. J · 2010
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Simulation of electronic structure Hamiltonians using quantum computers
Whitfield, J. D., Biamonte, J. & Aspuru-Guzik, A · 2011
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Intrinsic minimal atomic basis representation of molecular electronic wavefunctions
Laikov, D. N · 2011
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Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better
Evangelista, F. A · 2011
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Psi4: an open-source <i>ab initio</i> electronic structure program
Turney, J. M. et al · 2012
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Electronic Structure Calculations and the Ising Hamiltonian
Xia, R., Bian, T. & Kais, S · 2017
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OpenFermion: The Electronic Structure Package for Quantum Computers (2017)
McClean, J. R. et al · 2017
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Quantum computational chemistry (2018)
McArdle, S., Endo, S., Aspuru-Guzik, A., Benjamin, S. & Yuan, X · 2018
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Quantum Chemistry in the Age of Quantum Computing (2018)
Cao, Y. et al · 2018
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Quantum Computing in the NISQ era and beyond
Preskill, J · 2018
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A sequential transformation approach to the internally contracted multireference coupled cluster method
Evangelista, F. A., Hanauer, M., Köhn, A. & Gauss, J · 2012
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Computing molecular correlation energies with guaranteed precision
Bischoff, F. A. & Valeev, E. F · 2013
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A variational eigenvalue solver on a photonic quantum processor
Peruzzo, A. et al · 2014
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Adaptive multiconfigurational wave functions
Evangelista, F. A · 2014
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Scalable Quantum Simulation of Molecular Energies
O’Malley, P. et al · 2016
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The theory of variational hybrid quantum-classical algorithms
McClean, J. R., Romero, J., Babbush, R. & Aspuru-Guzik, A · 2016
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Barkoutsos, P. K. et al · 2018
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Computation of Molecular Spectra on a Quantum Processor with an Error-Resilient Algorithm
Colless, J. I. et al · 2018
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Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation (2018)
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Quantum chemistry calculations on a trapped-ion quantum simulator
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Quantum machine learning for electronic structure calculations
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On the difference between variational and unitary coupled cluster theories
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Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer (2018)
Dallaire-Demers, P.-L., Romero, J., Veis, L., Sim, S. & Aspuru-Guzik, A · 2018
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Ryabinkin, I. G., Yen, T.-C., Genin, S. N. & Izmaylov, A. F · 2018
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Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions
Barkoutsos, P. K. et al · 2018
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P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
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Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation
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Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
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Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz
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