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Quantum simulations of materials on near-term quantum computers
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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 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]
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“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]
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Self-citation
Metadata
- Authors
- Ma, H., Govoni, M., & Galli, G.
- Affiliations
- Argonne National Laboratory (US)
- Corresponding author
- Ma, He
- Govoni, Marco
- Galli, Giulia
- Venue
- npj Computational Materials
- Published
- 2020-07-02
- Volume
- 6
- Issue
- 1
- ISSN
- 2057-3960 (ISSN-L)
- 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
- gold
- doi.org
- 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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