Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

Lee, Joonho; Huggins, William J.; Head-Gordon, Martin; Whaley, K. Birgitta

doi:10.1021/acs.jctc.8b01004

Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

Journal Article · Wed Nov 28 00:00:00 EST 2018 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.8b01004· OSTI ID:1605226

^[1]; Huggins, William J. ^[1]; ^[1]; Whaley, K. Birgitta ^[1]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

We introduce a unitary coupled-cluster (UCC) ansatz termed k-UpCCGSD that is based on a family of sparse generalized doubles operators, which provides an affordable and systematically improvable unitary coupled-cluster wave function suitable for implementation on a near-term quantum computer. k-UpCCGSD employs k products of the exponential of pair coupled-cluster double excitation operators (pCCD), together with generalized single excitation operators. We compare its performance in both efficiency of implementation and accuracy with that of the generalized UCC ansatz employing the full generalized single and double excitation operators (UCCGSD), as well as with the standard ansatz employing only single and double excitations (UCCSD). k-UpCCGSD is found to show the best scaling for quantum computing applications, requiring a circuit depth of ^O(kN), compared with ^O(N³) for UCCGSD, and ^{O((N-η)²η)} for UCCSD, where N is the number of spin orbitals and η is the number of electrons. We analyzed the accuracy of these three ansätze by making classical benchmark calculations on the ground state and the first excited state of H₄ (STO-3G, 6-31G), H₂O (STO-3G), and N₂ (STO-3G), making additional comparisons to conventional coupled cluster methods. The results for ground states show that k-UpCCGSD offers a good trade-off between accuracy and cost, achieving chemical accuracy for lower cost of implementation on quantum computers than both UCCGSD and UCCSD. UCCGSD is also found to be more accurate than UCCSD but at a greater cost for implementation. Excited states are calculated with an orthogonally constrained variational quantum eigensolver approach. This is seen to generally yield less accurate energies than for the corresponding ground states. Lastly, we demonstrate that using a specialized multideterminantal reference state constructed from classical linear response calculations allows these excited state energetics to be improved.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1605226

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 15; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (87)

Variational principle for excited states: Exact formulation and other extensions Choi, Jong H.; Lebeda, Charles F.; Messmer, Richard P. Chemical Physics Letters, Vol. 5, Issue 8 https://doi.org/10.1016/0009-2614(70)85120-x	journal	June 1970
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A. Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.7b00174	journal	June 2017
A Simple, Exact Density-Functional-Theory Embedding Scheme Manby, Frederick R.; Stella, Martina; Goodpaster, Jason D. Journal of Chemical Theory and Computation, Vol. 8, Issue 8 https://doi.org/10.1021/ct300544e	journal	July 2012
Orthogonality Constrained Density Functional Theory for Electronic Excited States Evangelista, Francesco A.; Shushkov, Philip; Tully, John C. The Journal of Physical Chemistry A, Vol. 117, Issue 32 https://doi.org/10.1021/jp401323d	journal	May 2013
Quantum chemistry in Fock space. I. The universal wave and energy operators Kutzelnigg, Werner The Journal of Chemical Physics, Vol. 77, Issue 6 https://doi.org/10.1063/1.444231	journal	September 1982
Quantum chemistry in Fock space. III. Particle‐hole formalism Kutzelnigg, Werner The Journal of Chemical Physics, Vol. 80, Issue 2 https://doi.org/10.1063/1.446736	journal	January 1984
Can the Eigenstates of a Many-Body Hamiltonian Be Represented Exactly Using a General Two-Body Cluster Expansion? Nooijen, Marcel Physical Review Letters, Vol. 84, Issue 10 https://doi.org/10.1103/physrevlett.84.2108	journal	March 2000
Characterizing Quantum Supremacy in Near-Term Devices Boixo, Sergio; Isakov, Sergei V.; Smelyanskiy, Vadim N. arXiv https://doi.org/10.48550/arxiv.1608.00263	text	January 2016
Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets Kandala, Abhinav; Mezzacapo, Antonio; Temme, Kristan arXiv https://doi.org/10.48550/arxiv.1704.05018	text	January 2017
A multireference configuration interaction method based on the separated electron pair wave functions Ma, Jing; Li, Shuhua; Li, Wei Journal of Computational Chemistry, Vol. 27, Issue 1 https://doi.org/10.1002/jcc.20319	journal	January 2005
New perspectives on unitary coupled-cluster theory Taube, Andrew G.; Bartlett, Rodney J. International Journal of Quantum Chemistry, Vol. 106, Issue 15 https://doi.org/10.1002/qua.21198	journal	January 2006
Applicability of coupled-pair theories to quasidegenerate electronic states: A model study Jankowski, K.; Paldus, J. International Journal of Quantum Chemistry, Vol. 18, Issue 5 https://doi.org/10.1002/qua.560180511	journal	November 1980
The externally contracted CI method applied to N2 Siegbahn, Per E. M. International Journal of Quantum Chemistry, Vol. 23, Issue 6 https://doi.org/10.1002/qua.560230602	journal	June 1983
Coupled-Cluster approaches with an approximate account of triply and quadruply excited clusters: Implementation of the orthogonally spin-adaptedCCD +ST(CCD),CCSD +T(CCSD), andACPQ +ST(ACPQ) formalisms Piecuch, Piotr; Tobo?a, Robert; Paldus, Josef International Journal of Quantum Chemistry, Vol. 55, Issue 2 https://doi.org/10.1002/qua.560550208	journal	July 1995
Error analysis and improvements of coupled-cluster theory Kutzelnigg, Werner Theoretica Chimica Acta, Vol. 80, Issue 4-5 https://doi.org/10.1007/BF01117418	journal	January 1991
Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states Glushkov, V. N.; Assfeld, X. Theoretical Chemistry Accounts, Vol. 135, Issue 1 https://doi.org/10.1007/s00214-015-1759-7	journal	December 2015
Variational principle for excited states: Exact formulation and other extensions Choi, Jong H.; Lebeda, Charles F.; Messmer, Richard P. Chemical Physics Letters, Vol. 5, Issue 8 https://doi.org/10.1016/0009-2614(70)85120-X	journal	June 1970
An examination of the Brueckner condition for the selection of molecular orbitals in correlated wavefunctions Dykstra, Clifford E. Chemical Physics Letters, Vol. 45, Issue 3 https://doi.org/10.1016/0009-2614(77)80065-1	journal	February 1977
Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis Brown, Franklin B.; Shavitt, Isaiah; Shepard, Ron Chemical Physics Letters, Vol. 105, Issue 4 https://doi.org/10.1016/0009-2614(84)80042-1	journal	March 1984
Size-consistent Brueckner theory limited to double substitutions Handy, Nicholas C.; Pople, John A.; Head-Gordon, Martin Chemical Physics Letters, Vol. 164, Issue 2-3 https://doi.org/10.1016/0009-2614(89)85013-4	journal	December 1989
The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method Watts, John D.; Trucks, Gary W.; Bartlett, Rodney J. Chemical Physics Letters, Vol. 157, Issue 4 https://doi.org/10.1016/0009-2614(89)87262-8	journal	May 1989
Spin contamination in single-determinant wavefunctions Andrews, Jamie S.; Jayatilaka, Dylan; Bone, Richard G. A. Chemical Physics Letters, Vol. 183, Issue 5 https://doi.org/10.1016/0009-2614(91)90405-X	journal	September 1991
Alternative coupled-cluster ansätze II. The unitary coupled-cluster method Bartlett, Rodney J.; Kucharski, Stanislaw A.; Noga, Jozef Chemical Physics Letters, Vol. 155, Issue 1 https://doi.org/10.1016/S0009-2614(89)87372-5	journal	February 1989
The formulation of a self-consistent constricted variational density functional theory for the description of excited states Cullen, John; Krykunov, Mykhaylo; Ziegler, Tom Chemical Physics, Vol. 391, Issue 1 https://doi.org/10.1016/j.chemphys.2011.05.021	journal	November 2011
Some comments on the coupled cluster with generalized singles and doubles (CCGSD) ansatz Mukherjee, Debashis; Kutzelnigg, Werner Chemical Physics Letters, Vol. 397, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.08.100	journal	October 2004
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes Lee, Joonho; Small, David W.; Epifanovsky, Evgeny Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b01092	journal	January 2017
Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers Lee, Joonho; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 14, Issue 10 https://doi.org/10.1021/acs.jctc.8b00731	journal	August 2018
Generalized valence bond description of bonding in low-lying states of molecules Goddard, William A.; Dunning, Thom H.; Hunt, William J. Accounts of Chemical Research, Vol. 6, Issue 11 https://doi.org/10.1021/ar50071a002	journal	November 1973
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin Chemical Reviews, Vol. 105, Issue 11 https://doi.org/10.1021/cr0505627	journal	November 2005
Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment Watson, Mark A.; Chan, Garnet Kin-Lic Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300591z	journal	September 2012
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals Limacher, Peter A.; Ayers, Paul W.; Johnson, Paul A. Journal of Chemical Theory and Computation, Vol. 9, Issue 3 https://doi.org/10.1021/ct300902c	journal	February 2013
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes Small, David W.; Lawler, Keith V.; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 10, Issue 5 https://doi.org/10.1021/ct500112y	journal	April 2014
Quantum computational supremacy Harrow, Aram W.; Montanaro, Ashley Nature, Vol. 549, Issue 7671 https://doi.org/10.1038/nature23458	journal	September 2017
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
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
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
Characterizing quantum supremacy in near-term devices Boixo, Sergio; Isakov, Sergei V.; Smelyanskiy, Vadim N. Nature Physics, Vol. 14, Issue 6 https://doi.org/10.1038/s41567-018-0124-x	journal	April 2018
Structure of the exact wave function Nakatsuji, Hiroshi The Journal of Chemical Physics, Vol. 113, Issue 8 https://doi.org/10.1063/1.1287275	journal	August 2000
Two-body coupled cluster expansions Van Voorhis, Troy; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 115, Issue 11 https://doi.org/10.1063/1.1390516	journal	September 2001
Implementation of generalized valence bond-inspired coupled cluster theories Van Voorhis, Troy; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 117, Issue 20 https://doi.org/10.1063/1.1515319	journal	November 2002
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals Hehre, W. J.; Stewart, R. F.; Pople, J. A. The Journal of Chemical Physics, Vol. 51, Issue 6 https://doi.org/10.1063/1.1672392	journal	September 1969
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules Ditchfield, R.; Hehre, W. J.; Pople, J. A. The Journal of Chemical Physics, Vol. 54, Issue 2 https://doi.org/10.1063/1.1674902	journal	January 1971
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods Čížek, Jiří The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727484	journal	December 1966
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 125, Issue 15 https://doi.org/10.1063/1.2357923	journal	October 2006
Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules Lochan, Rohini C.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 126, Issue 16 https://doi.org/10.1063/1.2718952	journal	April 2007
Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 134, Issue 22 https://doi.org/10.1063/1.3598471	journal	June 2011
Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets Collins, John B.; von R. Schleyer, Paul; Binkley, J. Stephen The Journal of Chemical Physics, Vol. 64, Issue 12 https://doi.org/10.1063/1.432189	journal	June 1976
Quantum chemistry in Fock space. II. Effective Hamiltonians in Fock space Kutzelnigg, Werner; Koch, Sigurd The Journal of Chemical Physics, Vol. 79, Issue 9 https://doi.org/10.1063/1.446313	journal	November 1983
Quantum chemistry in Fock space. IV. The treatment of permutational symmetry. Spin‐free diagrams with symmetrized vertices Kutzelnigg, W. The Journal of Chemical Physics, Vol. 82, Issue 9 https://doi.org/10.1063/1.448859	journal	May 1985
Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions Olsen, Jeppe; Jo/rgensen, Poul; Koch, Henrik The Journal of Chemical Physics, Vol. 104, Issue 20 https://doi.org/10.1063/1.471518	journal	May 1996
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking Small, David W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 137, Issue 11 https://doi.org/10.1063/1.4751485	journal	September 2012
Reduced multireference couple cluster method. II. Application to potential energy surfaces of HF, F2, and H2O Li, Xiangzhu; Paldus, Josef The Journal of Chemical Physics, Vol. 108, Issue 2 https://doi.org/10.1063/1.475425	journal	January 1998
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
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model Krylov, Anna I.; Sherrill, C. David; Byrd, Edward F. C. The Journal of Chemical Physics, Vol. 109, Issue 24 https://doi.org/10.1063/1.477764	journal	December 1998
A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478523	journal	April 1999
Seniority zero pair coupled cluster doubles theory Stein, Tamar; Henderson, Thomas M.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 140, Issue 21 https://doi.org/10.1063/1.4880819	journal	June 2014
On the difference between variational and unitary coupled cluster theories Harsha, Gaurav; Shiozaki, Toru; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 148, Issue 4 https://doi.org/10.1063/1.5011033	journal	January 2018
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet Lee, Joonho; Small, David W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 149, Issue 24 https://doi.org/10.1063/1.5052667	journal	December 2018
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
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Coupled Cluster Approach Cizek, J.; Paldus, J. Physica Scripta, Vol. 21, Issue 3-4 https://doi.org/10.1088/0031-8949/21/3-4/006	journal	January 1980
The theory of variational hybrid quantum-classical algorithms McClean, Jarrod R.; Romero, Jonathan; Babbush, Ryan New Journal of Physics, Vol. 18, Issue 2 https://doi.org/10.1088/1367-2630/18/2/023023	journal	February 2016
Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer Dallaire-Demers, Pierre-Luc; Romero, Jonathan; Veis, Libor Quantum Science and Technology, Vol. 4, Issue 4 https://doi.org/10.1088/2058-9565/ab3951	journal	September 2019
Equation for the direct determination of the density matrix Nakatsuji, Hiroshi Physical Review A, Vol. 14, Issue 1 https://doi.org/10.1103/PhysRevA.14.41	journal	July 1976
Approximate account of the connected quadruply excited clusters in the coupled-pair many-electron theory Paldus, J.; Čížek, J.; Takahashi, M. Physical Review A, Vol. 30, Issue 5 https://doi.org/10.1103/PhysRevA.30.2193	journal	November 1984
Application of Hilbert-space coupled-cluster theory to simple ( H 2 ) 2 model systems: Planar models Paldus, J.; Piecuch, P.; Pylypow, L. Physical Review A, Vol. 47, Issue 4 https://doi.org/10.1103/PhysRevA.47.2738	journal	April 1993
Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism Kowalski, Karol; Piecuch, Piotr Physical Review A, Vol. 61, Issue 5 https://doi.org/10.1103/PhysRevA.61.052506	journal	April 2000
Quantum algorithms for fermionic simulations Ortiz, G.; Gubernatis, J. E.; Knill, E. Physical Review A, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevA.64.022319	journal	July 2001
Exactness of wave functions from two-body exponential transformations in many-body quantum theory Mazziotti, David A. Physical Review A, Vol. 69, Issue 1 https://doi.org/10.1103/PhysRevA.69.012507	journal	January 2004
Progress towards practical quantum variational algorithms Wecker, Dave; Hastings, Matthew B.; Troyer, Matthias Physical Review A, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevA.92.042303	journal	October 2015
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
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
Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions Barkoutsos, Panagiotis Kl.; Gonthier, Jerome F.; Sokolov, Igor Physical Review A, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevA.98.022322	journal	August 2018
Variational quantum algorithms for discovering Hamiltonian spectra Jones, Tyson; Endo, Suguru; McArdle, Sam Physical Review A, Vol. 99, Issue 6 https://doi.org/10.1103/PhysRevA.99.062304	journal	June 2019
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
Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation Xu, Enhua; Uejima, Motoyuki; Ten-no, Seiichiro Lenka Physical Review Letters, Vol. 121, Issue 11 https://doi.org/10.1103/PhysRevLett.121.113001	journal	September 2018
Can the Eigenstates of a Many-Body Hamiltonian Be Represented Exactly Using a General Two-Body Cluster Expansion? Nooijen, Marcel Physical Review Letters, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevLett.84.2108	journal	March 2000
Exactness of Two-Body Cluster Expansions in Many-Body Quantum Theory Piecuch, Piotr; Kowalski, Karol; Fan, Peng-Dong Physical Review Letters, Vol. 90, Issue 11 https://doi.org/10.1103/PhysRevLett.90.113001	journal	March 2003
Exactness of the General Two-Body Cluster Expansion in Many-Body Quantum Theory Davidson, Ernest R. Physical Review Letters, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevLett.91.123001	journal	September 2003
Can the Eigenstates of a Many-Body Hamiltonian Be Represented Exactly Using a General Two-Body Cluster Expansion? Ronen, S. Physical Review Letters, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevLett.91.123002	journal	September 2003
Scaled Schrödinger Equation and the Exact Wave Function Nakatsuji, Hiroshi Physical Review Letters, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRevLett.93.030403	journal	July 2004
Scalable Quantum Simulation of Molecular Energies O’Malley, P. J. J.; Babbush, R.; Kivlichan, I. D. Physical Review X, Vol. 6, Issue 3 https://doi.org/10.1103/PhysRevX.6.031007	journal	July 2016
Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity Babbush, Ryan; Gidney, Craig; Berry, Dominic W. Physical Review X, Vol. 8, Issue 4 https://doi.org/10.1103/PhysRevX.8.041015	journal	October 2018
Coupled-cluster theory in quantum chemistry Bartlett, Rodney J.; Musiał, Monika Reviews of Modern Physics, Vol. 79, Issue 1 https://doi.org/10.1103/RevModPhys.79.291	journal	February 2007
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
Simulated Quantum Computation of Molecular Energies Aspuru-Guzik, A. Science, Vol. 309, Issue 5741 https://doi.org/10.1126/science.1113479	journal	September 2005
Studying Two-Dimensional Systems with the Density Matrix Renormalization Group Stoudenmire, E. M.; White, Steven R. Annual Review of Condensed Matter Physics, Vol. 3, Issue 1 https://doi.org/10.1146/annurev-conmatphys-020911-125018	journal	March 2012

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