Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Bierman, Joel; Li, Yingzhou; Lu, Jianfeng

doi:10.1021/acs.jctc.2c00218

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Journal Article · 25 July 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00218· OSTI ID:1977931

^[1]; Li, Yingzhou ^[2]; Lu, Jianfeng ^[3]

Department of Physics, Duke University, Durham, North Carolina 27708-0187, United States; OSTI
School of Mathematical Sciences, Fudan University, Shanghai 200433, China
Department of Physics, Duke University, Durham, North Carolina 27708-0187, United States; Department of Mathematics, Duke University, Durham, North Carolina 27708-0187, United States; Department of Chemistry, Duke University, Durham, North Carolina 27708-0187, United States

Not provided.

Research Organization:: Duke Univ., Durham, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019449

OSTI ID:: 1977931

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 8 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (44)

CoordinateWise Descent Methods for Leading Eigenvalue Problem Li, Yingzhou; Lu, Jianfeng; Wang, Zhe SIAM Journal on Scientific Computing, Vol. 41, Issue 4 https://doi.org/10.1137/18M1202505	journal	January 2019
Finding excited states of physical Hamiltonians on a silicon quantum photonic device Santagati, R.; Wang, J.; Gentile, A. A. Frontiers in Optics 2017 https://doi.org/10.1364/FIO.2017.FM4E.2	conference	January 2017
Variational Quantum Computation of Excited States Higgott, Oscar; Wang, Daochen; Brierley, Stephen Quantum, Vol. 3 https://doi.org/10.22331/q-2019-07-01-156	journal	July 2019
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
Subspace-search variational quantum eigensolver for excited states Nakanishi, Ken M.; Mitarai, Kosuke; Fujii, Keisuke Physical Review Research, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevResearch.1.033062	journal	October 2019
Computation of Molecular Spectra on a Quantum Processor with an Error-Resilient Algorithm Colless, J. I.; Ramasesh, V. V.; Dahlen, D. Physical Review X, Vol. 8, Issue 1 https://doi.org/10.1103/PhysRevX.8.011021	journal	February 2018
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
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
Quantum equation of motion for computing molecular excitation energies on a noisy quantum processor Ollitrault, Pauline J.; Kandala, Abhinav; Chen, Chun-Fu Physical Review Research, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevResearch.2.043140	journal	October 2020
Cost function dependent barren plateaus in shallow parametrized quantum circuits Cerezo, M.; Sone, Akira; Volkoff, Tyler Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21728-w	journal	March 2021
Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver Parrish, Robert M.; Hohenstein, Edward G.; McMahon, Peter L. Physical Review Letters, Vol. 122, Issue 23 https://doi.org/10.1103/PhysRevLett.122.230401	journal	June 2019
Qubit-excitation-based adaptive variational quantum eigensolver Yordanov, Yordan S.; Armaos, V.; Barnes, Crispin H. W. Communications Physics, Vol. 4, Issue 1 https://doi.org/10.1038/s42005-021-00730-0	journal	October 2021
Quantum supremacy using a programmable superconducting processor Arute, Frank; Arya, Kunal; Babbush, Ryan Nature, Vol. 574, Issue 7779 https://doi.org/10.1038/s41586-019-1666-5	journal	October 2019
Quantum supremacy using a programmable superconducting processor Martinis, John; Boixo, Sergio; Neven, Hartmut Dryad https://doi.org/10.5061/dryad.k6t1rj8	dataset	January 2019
Simulated Quantum Computation of Molecular Energies Aspuru-Guzik, A. Science, Vol. 309, Issue 5741 https://doi.org/10.1126/science.1113479	journal	September 2005
Quantum computational advantage using photons Zhong, Han-Sen; Wang, Hui; Deng, Yu-Hao Science, Vol. 370, Issue 6523 https://doi.org/10.1126/science.abe8770	journal	December 2020
Orbital minimization method with ℓ1 regularization Lu, Jianfeng; Thicke, Kyle Journal of Computational Physics, Vol. 336 https://doi.org/10.1016/j.jcp.2017.02.005	journal	May 2017
Simultaneous Perturbation Stochastic Approximation of the Quantum Fisher Information Gacon, Julien; Zoufal, Christa; Carleo, Giuseppe Quantum, Vol. 5 https://doi.org/10.22331/q-2021-10-20-567	journal	October 2021
Gate-Efficient Simulation of Molecular Eigenstates on a Quantum Computer Ganzhorn, M.; Egger, D. J.; Barkoutsos, P. Physical Review Applied, Vol. 11, Issue 4 https://doi.org/10.1103/PhysRevApplied.11.044092	journal	April 2019
Qiskit: An Open-source Framework for Quantum Computing Aleksandrowicz, Gadi; Alexander, Thomas; Barkoutsos, Panagiotis https://doi.org/10.5281/zenodo.2562111	software	January 2019
Triangularized Orthogonalization-free Method for Solving Extreme Eigenvalue Problems Gao, Weiguo; Li, Yingzhou; Lu, Bichen arXiv https://doi.org/10.48550/arXiv.2005.12161	preprint	January 2020
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
Excited states using semistochastic heat-bath configuration interaction Holmes, Adam A.; Umrigar, C. J.; Sharma, Sandeep The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998614	journal	October 2017
Unconstrained minimization approach for electronic computations that scales linearly with system size Ordejón, Pablo; Drabold, David A.; Grumbach, Matthew P. Physical Review B, Vol. 48, Issue 19 https://doi.org/10.1103/PhysRevB.48.14646	journal	November 1993
Noise-induced barren plateaus in variational quantum algorithms Wang, Samson; Fontana, Enrico; Cerezo, M. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-27045-6	journal	November 2021
Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget Li, Yingzhou; Lu, Jianfeng Journal of Chemical Theory and Computation, Vol. 16, Issue 10 https://doi.org/10.1021/acs.jctc.0c00613	journal	August 2020
Coordinate Descent Full Configuration Interaction Wang, Zhe; Li, Yingzhou; Lu, Jianfeng Journal of Chemical Theory and Computation, Vol. 15, Issue 6 https://doi.org/10.1021/acs.jctc.9b00138	journal	April 2019
An excited-state approach within full configuration interaction quantum Monte Carlo Blunt, N. S.; Smart, Simon D.; Booth, George H. The Journal of Chemical Physics, Vol. 143, Issue 13 https://doi.org/10.1063/1.4932595	journal	October 2015
Hamiltonian simulation using linear combinations of unitary operations Childs, Andrew M.; Wiebe, Nathan Quantum Information and Computation, Vol. 12, Issue 11&12 https://doi.org/10.26421/QIC12.11-12-1	journal	November 2012
An adaptive variational algorithm for exact molecular simulations on a quantum computer Grimsley, Harper R.; Economou, Sophia E.; Barnes, Edwin Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10988-2	journal	July 2019
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
Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz Romero, Jonathan; Babbush, Ryan; McClean, Jarrod R. Quantum Science and Technology, Vol. 4, Issue 1 https://doi.org/10.1088/2058-9565/aad3e4	journal	October 2018
Learning the quantum algorithm for state overlap Cincio, Lukasz; Subaşı, Yiğit; Sornborger, Andrew T. New Journal of Physics, Vol. 20, Issue 11 https://doi.org/10.1088/1367-2630/aae94a	journal	November 2018
P y SCF: the Python-based simulations of chemistry framework : The PySCF program Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340	journal	September 2017
Orbital formulation for electronic-structure calculations with linear system-size scaling Mauri, Francesco; Galli, Giulia; Car, Roberto Physical Review B, Vol. 47, Issue 15 https://doi.org/10.1103/PhysRevB.47.9973	journal	April 1993
A Limited Memory Algorithm for Bound Constrained Optimization Byrd, Richard H.; Lu, Peihuang; Nocedal, Jorge SIAM Journal on Scientific Computing, Vol. 16, Issue 5 https://doi.org/10.1137/0916069	journal	September 1995
Quantum Algorithms for Quantum Chemistry and Quantum Materials Science Bauer, Bela; Bravyi, Sergey; Motta, Mario Chemical Reviews, Vol. 120, Issue 22 https://doi.org/10.1021/acs.chemrev.9b00829	journal	October 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
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 computational chemistry McArdle, Sam; Endo, Suguru; Aspuru-Guzik, Alán Reviews of Modern Physics, Vol. 92, Issue 1 https://doi.org/10.1103/RevModPhys.92.015003	journal	March 2020
Global Convergence of Triangularized Orthogonalization-free Method Gao, Weiguo; Li, Yingzhou; Lu, Bichen arXiv https://doi.org/10.48550/arXiv.2110.06212	preprint	January 2021
Quantum Algorithm Providing Exponential Speed Increase for Finding Eigenvalues and Eigenvectors Abrams, Daniel S.; Lloyd, Seth Physical Review Letters, Vol. 83, Issue 24 https://doi.org/10.1103/PhysRevLett.83.5162	journal	December 1999
Tapering off qubits to simulate fermionic Hamiltonians Bravyi, Sergey; Gambetta, Jay M.; Mezzacapo, Antonio arXiv https://doi.org/10.48550/arXiv.1701.08213	preprint	January 2017
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

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