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arXiv:1706.05413

Quantum Information and Computation for Chemistry

Olson, Jonathan, Yudong Cao, Jonathan Romero, Johnson, Peter, Pierre-Luc Dallaire-Demers, Nicolas P. D. Sawaya, Prineha Narang, Ian Kivlichan, Michael R. Wasielewski, Alán Aspuru‐Guzik

Published Jun 16, 2017• 15 citations
arXivHTMLPDF

Abstract

The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related fields such as condensed matter physics, biochemistry, physical chemistry, inorganic and organic chemistry, and spectroscopy. The goal of the workshop was to summarize recent progress in research at the interface of quantum information science and chemistry as well as to discuss the promising research challenges and opportunities in the field. Furthermore, the workshop hoped to identify target areas where cross fertilization among these fields would result in the largest payoff for developments in theory, algorithms, and experimental techniques. The ideas can be broadly categorized in two distinct areas of research that obviously have interactions and are not separated cleanly. The first area is quantum information for chemistry, or how quantum information tools, both experimental and theoretical can aid in our understanding of a wide range of problems pertaining to chemistry. The second area is chemistry for quantum information, which aims to discuss the several aspects where research in the chemical sciences can aid progress in quantum information science and technology. The results of the workshop are summarized in this report.

DOI
10.48550/arxiv.1706.05413

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The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related fields such as condensed matter physics, biochemistry, physical chemistry, inorganic and organic chemistry, and spectroscopy. The goal of the workshop was to summarize recent progress in research at the interface of quantum information science and chemistry as well as to discuss the promising research challenges and opportunities in the field. Furthermore, the workshop hoped to identify target areas where cross fertilization among these fields would result in the largest payoff for developments in theory, algorithms, and experimental techniques. The ideas can be broadly categorized in two distinct areas of research that obviously have interactions and are not separated cleanly. The first area is quantum information for chemistry, or how quantum information tools, both experimental and theoretical can aid in our understanding of a wide range of problems pertaining to chemistry. The second area is chemistry for quantum information, which aims to discuss the several aspects where research in the chemical sciences can aid progress in quantum information science and technology. The results of the workshop are summarized in this report.
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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