Quantum chemistry as a benchmark for near-term quantum computers

McCaskey, Alexander J.; Parks, Zachary P.; Jakowski, Jacek; Moore, Shirley V.; Morris, Titus D.; Humble, Travis S.; Pooser, Raphael C.

doi:10.1038/s41534-019-0209-0

Quantum chemistry as a benchmark for near-term quantum computers

Journal Article · Fri Nov 15 04:00:00 EST 2019 · npj Quantum Information

DOI:https://doi.org/10.1038/s41534-019-0209-0· OSTI ID:1658010

^[1]; Parks, Zachary P. ^[1]; ^[1]; ^[1]; ^[1]; ^[1]; ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Computing Inst.; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active-space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification as error mitigation. We demonstrate this benchmark using 4 of the available qubits on the 20-qubit IBM Tokyo and 16-qubit Rigetti Aspen processors via the simulation of alkali metal hydrides (NaH, KH, RbH), with accuracy of the computed ground state energy serving as the primary benchmark metric. We further parameterize this benchmark suite on the trial circuit type, the level of symmetry reduction, and error mitigation strategies. Our results demonstrate the characteristically high noise level present in near-term superconducting hardware, but provide a relevant baseline for future improvement of the underlying hardware, and a means for comparison across near-term hardware types. We also demonstrate how to reduce the noise in post processing with specific error mitigation techniques. Particularly, the adaptation of McWeeny purification of noisy density matrices dramatically improves accuracy of quantum computations, which, along with adjustable active space, significantly extends the range of accessible molecular systems. We demonstrate that for specific benchmark settings and a selected range of problems, the accuracy metric can reach chemical accuracy when computing over the cloud on certain quantum computers.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1658010

Journal Information:: npj Quantum Information, Journal Name: npj Quantum Information Journal Issue: 1 Vol. 5; ISSN 2056-6387

Publisher:: Nature Partner JournalsCopyright Statement

Country of Publication:: United States

Language:: English

References (29)

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
Fermionic Quantum Computation Bravyi, Sergey B.; Kitaev, Alexei Yu. Annals of Physics, Vol. 298, Issue 1 https://doi.org/10.1006/aphy.2002.6254	journal	May 2002
Bootstrap Methods: Another Look at the Jackknife Efron, Bradley Springer Series in Statistics https://doi.org/10.1007/978-1-4612-4380-9_41	book	January 1992
�ber das Paulische �quivalenzverbot Jordan, P.; Wigner, E. Zeitschrift f�r Physik, Vol. 47, Issue 9-10 https://doi.org/10.1007/BF01331938	journal	September 1928
A language and hardware independent approach to quantum–classical computing McCaskey, A. J.; Dumitrescu, E. F.; Liakh, D. SoftwareX, Vol. 7 https://doi.org/10.1016/j.softx.2018.07.007	journal	January 2018
Direct search algorithms for optimization calculations Powell, M. J. D. Acta Numerica, Vol. 7 https://doi.org/10.1017/S0962492900002841	journal	January 1998
Qubit Coupled Cluster Method: A Systematic Approach to Quantum Chemistry on a Quantum Computer Ryabinkin, Ilya G.; Yen, Tzu-Ching; Genin, Scott N. Journal of Chemical Theory and Computation, Vol. 14, Issue 12 https://doi.org/10.1021/acs.jctc.8b00932	journal	November 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
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
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
Communication: Generalized canonical purification for density matrix minimization Truflandier, Lionel A.; Dianzinga, Rivo M.; Bowler, David R. The Journal of Chemical Physics, Vol. 144, Issue 9 https://doi.org/10.1063/1.4943213	journal	March 2016
Experimental comparison of two quantum computing architectures Linke, Norbert M.; Maslov, Dmitri; Roetteler, Martin Proceedings of the National Academy of Sciences, Vol. 114, Issue 13 https://doi.org/10.1073/pnas.1618020114	journal	March 2017
Application of fermionic marginal constraints to hybrid quantum algorithms Rubin, Nicholas C.; Babbush, Ryan; McClean, Jarrod New Journal of Physics, Vol. 20, Issue 5 https://doi.org/10.1088/1367-2630/aab919	journal	May 2018
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
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
Quantum-classical computation of Schwinger model dynamics using quantum computers Klco, N.; Dumitrescu, E. F.; McCaskey, A. J. Physical Review A, Vol. 98, Issue 3 https://doi.org/10.1103/PhysRevA.98.032331	journal	September 2018
Low-cost error mitigation by symmetry verification Bonet-Monroig, X.; Sagastizabal, R.; Singh, M. Physical Review A, Vol. 98, Issue 6 https://doi.org/10.1103/PhysRevA.98.062339	journal	December 2018
Digitization of scalar fields for quantum computing Klco, Natalie; Savage, Martin J. Physical Review A, Vol. 99, Issue 5 https://doi.org/10.1103/PhysRevA.99.052335	journal	May 2019
Generative model benchmarks for superconducting qubits Hamilton, Kathleen E.; Dumitrescu, Eugene F.; Pooser, Raphael C. Physical Review A, Vol. 99, Issue 6 https://doi.org/10.1103/PhysRevA.99.062323	journal	June 2019
Error Mitigation for Short-Depth Quantum Circuits Temme, Kristan; Bravyi, Sergey; Gambetta, Jay M. Physical Review Letters, Vol. 119, Issue 18 https://doi.org/10.1103/PhysRevLett.119.180509	journal	November 2017
Cloud Quantum Computing of an Atomic Nucleus Dumitrescu, E. F.; McCaskey, A. J.; Hagen, G. Physical Review Letters, Vol. 120, Issue 21 https://doi.org/10.1103/PhysRevLett.120.210501	journal	May 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
Bootstrap Methods: Another Look at the Jackknife Efron, B. The Annals of Statistics, Vol. 7, Issue 1 https://doi.org/10.1214/aos/1176344552	journal	January 1979
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
Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz Romero, Jonathan; Babbush, Ryan; McClean, Jarrod R. arXiv https://doi.org/10.48550/arxiv.1701.02691	preprint	January 2017
Cloud Quantum Computing of an Atomic Nucleus Dumitrescu, E. F.; McCaskey, A. J.; Hagen, G. arXiv https://doi.org/10.48550/arxiv.1801.03897	text	January 2018
Quantum-Classical Computation of Schwinger Model Dynamics using Quantum Computers Klco, N.; Dumitrescu, E. F.; McCaskey, A. J. arXiv https://doi.org/10.48550/arxiv.1803.03326	text	January 2018

Cited By (9)

Hybrid quantum variational algorithm for simulating open quantum systems with near-term devices Mahdian, Mahmoud; Yeganeh, H. Davoodi Journal of Physics A: Mathematical and Theoretical, Vol. 53, Issue 41 https://doi.org/10.1088/1751-8121/abad76	journal	September 2020
A quantum-classical cloud platform optimized for variational hybrid algorithms Karalekas, Peter J.; Tezak, Nikolas A.; Peterson, Eric C. Quantum Science and Technology, Vol. 5, Issue 2 https://doi.org/10.1088/2058-9565/ab7559	journal	March 2020
Application of the Diamond Gate in Quantum Fourier Transformations and Quantum Machine Learning Bahnsen, E.; Rasmussen, S. E.; Loft, N. J. S. Physical Review Applied, Vol. 17, Issue 2 https://doi.org/10.1103/physrevapplied.17.024053	journal	February 2022
Gutzwiller hybrid quantum-classical computing approach for correlated materials Yao, Yongxin; Zhang, Feng; Wang, Cai-Zhuang Physical Review Research, Vol. 3, Issue 1 https://doi.org/10.1103/physrevresearch.3.013184	journal	February 2021
Benchmarking Quantum State Transfer on Quantum Devices using Spatio-Temporal Steering Huang, Yi-Te; Lin, Jhen-Dong; Ku, Huan-Yu arXiv https://doi.org/10.48550/arxiv.2009.07425	text	January 2020
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry? Elfving, V. E.; Broer, B. W.; Webber, M. arXiv https://doi.org/10.48550/arxiv.2009.12472	preprint	January 2020
Improved accuracy on noisy devices by non-unitary Variational Quantum Eigensolver for chemistry applications Benfenati, Francesco; Mazzola, Guglielmo; Capecci, Chiara arXiv https://doi.org/10.48550/arxiv.2101.09316	preprint	January 2021
Quantum computing hardware in the cloud: Should a computational chemist care? Rossi, A.; Baity, P. G.; Schäfer, V. M. arXiv https://doi.org/10.48550/arxiv.2102.03248	text	January 2021
Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm Gard, Bryan T.; Zhu, Linghua; Barron, George S. npj Quantum Information, Vol. 6, Issue 1 https://doi.org/10.1038/s41534-019-0240-1	journal	January 2020

Similar Records

Quantum subspace expansion in the presence of hardware noise

Journal Article · Mon Sep 23 00:00:00 EDT 2024 · APL Quantum · OSTI ID:2561471

Related Subjects

97 MATHEMATICS AND COMPUTING
Computer science
quantum information
quantum simulation

Quantum chemistry as a benchmark for near-term quantum computers

Citation Formats

References (29)

Cited By (9)

Similar Records

Related Subjects