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Nature Computational Science volume  2, pages 424–432 (2022 )Cite this article

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties that are more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate-scale quantum computers using embedding theories, and we give examples for a specific class of materials, that is, solid materials hosting spin defects. These are promising systems to build future quantum technologies, such as quantum computers, quantum sensors and quantum communication devices. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear to be within reach.

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We thank E. Gull and H. Ma for fruitful discussions. This work was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the US Department of Energy. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the US DOE under contract DE-AC02-05CH11231, resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under contract DE-AC02-06CH11357, and resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US DOE under contract DE-AC05-00OR22725. We acknowledge the use of IBM Quantum services for this work. The views expressed are those of the authors, and do not reflect the official policy or position of IBM or the IBM Quantum team.

These authors contributed equally: Christian Vorwerk, Nan Sheng.

Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, USA

Christian Vorwerk & Giulia Galli

Department of Chemistry, University of Chicago, Chicago, IL, USA

Nan Sheng, Benchen Huang & Giulia Galli

Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL, USA

Marco Govoni & Giulia Galli

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G.G. conceived this perspective and formulated the final content with all authors. All authors contributed to the writing of the manuscript.

Correspondence to Marco Govoni or Giulia Galli.

The authors declare no competing interests.

Nature Computational Science thanks Cedric Weber and the other, anonymous, reviewer(s) for their contribution to the peer review of this work. Primary Handling Editor: Jie Pan, in collaboration with the Nature Computational Science team.

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Vorwerk, C., Sheng, N., Govoni, M. et al. Quantum embedding theories to simulate condensed systems on quantum computers. Nat Comput Sci 2, 424–432 (2022). https://doi.org/10.1038/s43588-022-00279-0

DOI: https://doi.org/10.1038/s43588-022-00279-0

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