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Cited by 197Quantum Computing Algorithms and ArchitectureAdvanced Chemical Physics StudiesQuantum many-body systems

Quantum simulations of materials on near-term quantum computers

Open access
Ma, He, Govoni, Marco, Galli, Giulia·2020·npj Computational Materials
DOI 10.1038/s41524-020-00353-z
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Abstract

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness the power of near-term quantum computers for simulations of larger systems, it is desirable to develop hybrid quantum-classical methods where the quantum computation is restricted to a small portion of the system. This is of particular relevance for molecules and solids where an active region requires a higher level of theoretical accuracy than its environment. Here, we present a quantum embedding theory for the calculation of strongly-correlated electronic states of active regions, with the rest of the system described within density functional theory. We demonstrate the accuracy and effectiveness of the approach by investigating several defect quantum bits in semiconductors that are of great interest for quantum information technologies. We perform calculations on quantum computers and show that they yield results in agreement with those obtained with exact diagonalization on classical architectures, paving the way to simulations of realistic materials on near-term quantum computers.

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  • Over the past several years, there has been vast progress in both theory and experiment, including early demonstrations of logical error suppression below threshold and small fault-tolerant primitives.

    “Over the past several years, there has been vast progress made in both theory, with the introduction of novel code constructions, improvements in code parameters, and decoding algorithms, and experiment, with advancements in the quality of qubits, coherence times, and gate fidelities, and even some early demonstrations of logical error suppression below threshold and small fault-tolerant primitiv”

    From Quantum error correction and fault tolerance: A comprehensive tutorial (2026) · cites this paper as [37]

    The Introduction and Quantum simulations of spin-defects section describe an embedding method and calculations on a noisy quantum computer, not progress in quantum error correction. Searches for logical error suppression, fault-tolerant primitives, code constructions, decoding algorithms, and threshold results found no passage addressing those claims. (LLM, conf=0.72)

    Experimental — accuracy not yet measured

  • A rotated surface code variant is a popular choice in experimental demonstrations of QEC.

    “We note that a variant of the unrotated surface code that has been rotated 45◦ is a popular choice in experimental demonstrations of QEC [26, 31, 37, 105].”

    From Quantum error correction and fault tolerance: A comprehensive tutorial (2026) · cites this paper as [37]

    The Quantum simulations and Quantum simulations of spin-defects sections describe phase-estimation and VQE simulations, not surface-code error correction. Searches for rotated surface codes, a 45-degree rotation, and experimental QEC demonstrations found no passage addressing the claim. The indexed passages provide no page numbers. (LLM, conf=0.76)

    Experimental — accuracy not yet measured

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Research works printed but not linked: 8

  1. Sun, Q. et al. Py SCF: the python-based simulations of chemistry framework. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8, e1340 (2017).
  2. Bravyi, S., Gambetta, J. M., Mezzacapo, A. & Temme, K. Tapering off qubits to simulate fermionic hamiltonians. Preprint at https://arxiv.org/abs/1701.08213 (2017). · arXiv
  3. Bauer, B., Bravyi, S., Motta, M. & Chan, G. K.-L. Quantum algorithms for quantum chemistry and quantum materials science. Preprint at https://arxiv.org/abs/ 2001.03685 (2020).
  4. Rubin, N. C. A hybrid classical/quantum approach for large-scale studies of quantum systems with density matrix embedding theory. Preprint at https:// arxiv.org/abs/1610.06910 (2016). · arXiv
  5. Yamazaki, T., Matsuura, S., Narimani, A., Saidmuradov, A. & Zaribafiyan, A. Towards the practical application of near-term quantum computers in quantum chemistry simulations: a problem decomposition approach. Preprint at https:// arxiv.org/abs/1806.01305 (2018). · arXiv
  6. Bauer, B., Wecker, D., Millis, A. J., Hastings, M. B. & Troyer, M. Hybrid quantum- classical approach to correlated materials. Phys. Rev. X 6, 031045 (2016).
  7. Seo, H., Govoni, M. & Galli, G. Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies. Sci. Rep. 6, 20803 (2016).
  8. Jacob, C. R. & Neugebauer, J. Subsystem density-functional theory. Wiley Inter- discip. Rev.: Comput. Mol. Sci. 4, 325-362 (2014).

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Authors
Ma, H., Govoni, M., & Galli, G.
Affiliations
Argonne National Laboratory (US)
Corresponding author
  • Ma, He
  • Govoni, Marco
  • Galli, Giulia
ORCID
Venue
npj Computational Materials
Publisher
Springer Science and Business Media LLC
Published
2020-07-02
Volume
6
Issue
1
ISSN
2057-3960 (ISSN-L)
DOI
10.1038/s41524-020-00353-z
OpenAlex
W3007817217
Cited by
197
References
78
Citations by year
2026: 16 · 2025: 34 · 2024: 39 · 2023: 40 · 2022: 32 · 2021: 27 · 2020: 9
FWCI
10.60
Type
journal article
Language
en
Open access
Licence
Locations
  • npj Computational Materials (publishedVersion, cc-by)
  • arXiv (Cornell University) (submittedVersion)
  • IRIS UNIMORE (University of Modena and Reggio Emilia) (submittedVersion, cc-by)
  • OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
Funders
U.S. Department of Energy (DE-AC02-06CH11357)
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
hybrid quantum-classical methods, near-term quantum devices, strongly correlated electrons, density functional theory, semiconductor defects, quantum information technology

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