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Cited by 848Quantum Computing Algorithms and ArchitectureQuantum many-body systemsAdvanced Chemical Physics Studies

Quantum Algorithms for Quantum Chemistry and Quantum Materials Science

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Bauer, Bela, Bravyi, Sergey, Motta, Mario, Chan, Garnet Kin-Lic·2020·Chemical Reviews
DOI 10.1021/acs.chemrev.9b00829
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Abstract

As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical possibility, recent advances in hardware mean that quantum computing devices now exist that can carry out quantum computation on a limited scale. Thus, it is now a real possibility, and of central importance at this time, to assess the potential impact of quantum computers on real problems of interest. One of the earliest and most compelling applications for quantum computers is Feynman's idea of simulating quantum systems with many degrees of freedom. Such systems are found across chemistry, physics, and materials science. The particular way in which quantum computing extends classical computing means that one cannot expect arbitrary simulations to be sped up by a quantum computer, thus one must carefully identify areas where quantum advantage may be achieved. In this review, we briefly describe central problems in chemistry and materials science, in areas of electronic structure, quantum statistical mechanics, and quantum dynamics that are of potential interest for solution on a quantum computer. We then take a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal-state simulation and analyze their strengths and weaknesses for future developments.

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Cited by

Sorted by citations

Authors
Bauer, B., Bravyi, S., Motta, M., & Chan, G. K.-L.
Affiliations
  • University of California, Santa Barbara (US)
  • IBM (United States) (US)
  • IBM Research - Almaden (US)
  • California Institute of Technology (US)
Corresponding author
  • Bauer, Bela
  • Bravyi, Sergey
  • Motta, Mario
  • Chan, Garnet Kin-Lic
ORCID
Venue
Chemical Reviews
Publisher
American Chemical Society (ACS)
Published
2020-10-22
Volume
120
Issue
22
Pages
12685-12717
ISSN
  • 0009-2665 (ISSN-L)
  • 1520-6890
DOI
10.1021/acs.chemrev.9b00829
OpenAlex
W2999629616
Cited by
848
References
291
Citations by year
2026: 133 · 2025: 207 · 2024: 179 · 2023: 151 · 2022: 108 · 2021: 61 · 2020: 8
FWCI
2.82
Type
journal article
Language
en
Open access
Licence
Locations
  • Chemical Reviews (publishedVersion)
  • PubMed (publishedVersion)
  • arXiv (Cornell University) (submittedVersion)
  • CaltechAUTHORS (California Institute of Technology) (submittedVersion)
  • arXiv (Cornell University)
Funders
  • Division of Computing and Communication Foundations (1839204)
  • Division of Chemistry (CHE 1909531)
Topics
  • Physical Sciences › Computer Science › Artificial Intelligence › Quantum Computing Algorithms and Architecture
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Quantum many-body systems
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords
quantum algorithms, quantum chemistry, quantum simulation, quantum advantage, electronic structure, quantum statistical mechanics, quantum dynamics, ground state simulation, quantum computing hardware

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