Benchmarking Adaptive Variational Quantum Eigensolvers
Abstract
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is indirectly assessed by the value of the associated energy. Novel adaptive derivative-assembled pseudo-trotter (ADAPT) ansatz approaches and recent formal advances now establish a clear connection between the theory of quantum chemistry and the quantum state ansatz used to solve the electronic structure problem. Here we benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves for a few selected diatomic molecules, namely H 2 , NaH, and KH. Using numerical simulation, we find both methods provide good estimates of the energy and ground state, but only ADAPT-VQE proves to be robust to particularities in optimization methods. Another relevant finding is that gradient-based optimization is overall more economical and delivers superior performance than analogous simulations carried out with gradient-free optimizers. The results also identify small errors in the prepared state fidelity which show an increasing trend with molecular size.
- Authors:
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1731007
- Alternate Identifier(s):
- OSTI ID: 1771891
- Grant/Contract Number:
- 3ERKCG12; AC05-00OR22725
- Resource Type:
- Published Article
- Journal Name:
- Frontiers in Chemistry
- Additional Journal Information:
- Journal Name: Frontiers in Chemistry Journal Volume: 8; Journal ID: ISSN 2296-2646
- Publisher:
- Frontiers Media SA
- Country of Publication:
- Switzerland
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ADAPT-VQE; quantum computing; quantum chemistry; VQE; potential energy scan; state fidelity
Citation Formats
Claudino, Daniel, Wright, Jerimiah, McCaskey, Alexander J., and Humble, Travis S. Benchmarking Adaptive Variational Quantum Eigensolvers. Switzerland: N. p., 2020.
Web. doi:10.3389/fchem.2020.606863.
Claudino, Daniel, Wright, Jerimiah, McCaskey, Alexander J., & Humble, Travis S. Benchmarking Adaptive Variational Quantum Eigensolvers. Switzerland. https://doi.org/10.3389/fchem.2020.606863
Claudino, Daniel, Wright, Jerimiah, McCaskey, Alexander J., and Humble, Travis S. Fri .
"Benchmarking Adaptive Variational Quantum Eigensolvers". Switzerland. https://doi.org/10.3389/fchem.2020.606863.
@article{osti_1731007,
title = {Benchmarking Adaptive Variational Quantum Eigensolvers},
author = {Claudino, Daniel and Wright, Jerimiah and McCaskey, Alexander J. and Humble, Travis S.},
abstractNote = {By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is indirectly assessed by the value of the associated energy. Novel adaptive derivative-assembled pseudo-trotter (ADAPT) ansatz approaches and recent formal advances now establish a clear connection between the theory of quantum chemistry and the quantum state ansatz used to solve the electronic structure problem. Here we benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves for a few selected diatomic molecules, namely H 2 , NaH, and KH. Using numerical simulation, we find both methods provide good estimates of the energy and ground state, but only ADAPT-VQE proves to be robust to particularities in optimization methods. Another relevant finding is that gradient-based optimization is overall more economical and delivers superior performance than analogous simulations carried out with gradient-free optimizers. The results also identify small errors in the prepared state fidelity which show an increasing trend with molecular size.},
doi = {10.3389/fchem.2020.606863},
journal = {Frontiers in Chemistry},
number = ,
volume = 8,
place = {Switzerland},
year = {2020},
month = {12}
}
https://doi.org/10.3389/fchem.2020.606863
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