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National Academies Press eBooks

Advancing Chemistry and Quantum Information Science

Board on Chemical Sciences and Technology, Board on Life Sciences, Division on Earth and Life Studies, National Academies of Sciences, Engineering, and Medicine

Published May 30, 2023• 3 citations
Publisher
DOI
10.17226/26850

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Quantum information, a field in which great advances have been made in the past decades, now presents opportunities for advanced chemistry. One roadblock to progress, especially for experimental chemical science, is that new concepts and technical definitions need to be learned. In this paper, we review some basic, but sometimes misunderstood, concepts of quantum information based on the mathematical formulation of quantum mechanics that will be useful for chemists interested in discovering ways that chemistry can contribute to the quantum information field. We cover topics including qubits and their density matrix formalism, quantum measurement as a quantum operation, information theory, and entanglement. We focus on the difference between the concepts in the quantum context and the classic context. We also discuss the relation and distinction among entanglement, correlation, and coherence. We aim to clarify the rigorous definition of these concepts and then indicate some examples in physical chemistry.
Quantum computation and quantum information have attracted considerable attention on multiple frontiers of scientific fields ranging from physics to chemistry and engineering, as well as from computer science to mathematics and statistics. Data science combines statistical methods, computational algorithms, and domain science information to extract knowledge and insights from big data, and to solve complex real-world problems. While it is well-known that quantum computation has the potential to revolutionize data science, much less has been said about the potential of data science to advance quantum computation. Yet because the stochasticity of quantum physics renders quantum computation random, data science can play an important role in the development of quantum computation and quantum information. This article gives an overview of quantum computation and promotes interplay between quantum science and data science. Overall, it advocates for the development of quantum data science for advancing quantum computation and quantum information.