Iterative Qubit Coupled Cluster Approach with Efficient Screening of Generators
Open accessAbstract
An iterative version of the qubit coupled cluster (QCC) method [I. G. Ryabinkin et al., J. Chem. Theory Comput. 2019, 14, 6317] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale quantum devices. Each iteration involves a canonical transformation of the Hamiltonian and employs constant-size quantum circuits at the expense of increasing the Hamiltonian size. We numerically studied the convergence of the method on ground-state calculations for LiH, H 2 O, and N 2 molecules and found that the exact ground-state energies can be systematically approached only if the generators of the QCC ansatz are sampled from a specific set of operators. We report an algorithm for constructing this set that scales linearly with the size of the Hamiltonian.
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The number of trial circuits in certain cases can be reduced to about 5% for H2 and 10% for H2O as compared to ADAPT-VQE, using an operation pool based on the qubit coupled-cluster method.
“The number of trial circuits in certain cases can be reduced to about 5% for H 2 and 10% for H 2 O as compared to ADAPT-VQE, using an operation pool based on the qubit coupled-cluster method (Ryabinkin et al. , 2020).”
From Noisy intermediate-scale quantum algorithms (2022) · cites this paper as Ryabinkin et al., 2020
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- Authors
- Ryabinkin, I. G., Lang, R. A., Genin, S. N., & Izmaylov, A. F.
- Affiliations
- OTI Lumionics (Canada) (CA)
- University of Toronto (CA)
- Corresponding author
- Ryabinkin, Ilya G.
- Genin, Scott N.
- Izmaylov, Artur F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2020-01-14
- Volume
- 16
- Issue
- 2
- Pages
- 1055-1063
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2981617422
- Cited by
- 170
- References
- 10
- Citations by year
- 2026: 8 · 2025: 23 · 2024: 22 · 2023: 37 · 2022: 33 · 2021: 36 · 2020: 11
- FWCI
- 11.50
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Licence
- Locations
- Journal of Chemical Theory and Computation (publishedVersion)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Canadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of Canada (CRD)
- Natural Sciences and Engineering Research Council of Canada
- Topics
- Physical Sciences › Computer Science › Artificial Intelligence › Quantum Computing Algorithms and Architecture
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Quantum many-body systems
- Keywords
- NISQ devices, ground state energy, canonical transformations, variational quantum eigensolver, lithium hydride, water, N2
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