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The journal of physical chemistry letters
Feb 06, 2025;16 (5): 1376-1396.

The Quantum Information Science Challenge for Chemistry.

Gregory D Scholes, Alexandra Olaya-Castro, Shaul Mukamel, Adam Kirrander, Kang-Kuen Ni, Gordon J Hedley, Natia L Frank
Author Information
  1. Gregory D Scholes: Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States. ORCID
  2. Alexandra Olaya-Castro: Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom. ORCID
  3. Shaul Mukamel: Department of Chemistry, University of California, Irvine, California 92697-2025, United States. ORCID
  4. Adam Kirrander: Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom. ORCID
  5. Kang-Kuen Ni: Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St, Cambridge, Massachusetts 02138, United States. ORCID
  6. Gordon J Hedley: School of Chemistry, University of Glasgow, Joseph Black Building, University Avenue, Glasgow G12 8QQ, United Kingdom. ORCID
  7. Natia L Frank: Department of Chemistry, College of Science, University of Nevada, Reno, Nevada 89557, United States. ORCID
PMID: 39879081 DOI: 10.1021/acs.jpclett.4c02955

Abstract

We discuss the goals and the need for quantum information science (QIS) in chemistry. It is important to identify concretely how QIS matters to chemistry, and we articulate some of the most pressing and interesting research questions at the interface between chemistry and QIS, that is, "chemistry-centric" research questions relevant to QIS. We propose in what ways and in what new directions the field should innovate, in particular where a chemical perspective is essential. Examples of recent research in chemistry that inspire scrutiny from a QIS perspective are provided, and we conclude with a wish list of open research problems.

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