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arXiv:2311.12238 · The Journal of Physical Chemistry Letters

Foundations of Quantum Information for Physical Chemistry

Weijun Wu, Gregory D. Scholes

Published Apr 8, 2024• 22 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1021/acs.jpclett.4c00180

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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.
Abstract The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a progress is approaching a state of more stagnant development. One of the most promising technological avenues for the continuing progress of quantum chemistry is the emerging quantum computing paradigm. This revolutionary proposal comes with several challenges, which span a wide array of disciplines. In chemistry, it implies, among other things, a need to reformulate some of its long established cornerstones in order to adjust to the operational demands and constraints of quantum computers. Due to its relatively recent emergence, much of quantum computing may still seem fairly nebulous and largely unknown to most chemists. It is in this context that here we review and illustrate the basic aspects of quantum information and their relation to quantum computing insofar as enabling simulations of quantum chemistry. We consider some of the most relevant developments in light of these aspects and discuss the current landscape when of relevance to quantum chemical simulations in quantum computers.
Combining physics and philosophy, this is a uniquely interdisciplinary examination of quantum information science which provides an up-to-date examination of developments in this field. The authors provide coherent definitions and theories of information, taking clearly defined approaches to considering information in connection with quantum mechanics, probability, and correlations. Concepts addressed include entanglement of quantum states, the relation of quantum correlations to quantum information, and the meaning of the informational approach for the foundations of quantum mechanics. Furthermore, the mathematical concept of information in the communicational context, and the notion of pragmatic information are considered. Suitable as both a discussion of the conceptual and philosophical problems of this field and a comprehensive stand-alone introduction, this book will benefit both experienced and new researchers in quantum information and the philosophy of physics.
The development and use of quantum computers has the potential for revolutionary impact on the waycomputing supports chemical applications. Quantum computation for chemical applications has received enormous attention in recent years with rapid progress in both theoretical and experimental fronts. The development of quantum algorithms for quantum chemistry is stimulated by the greater availability of more capable quantum computing devices. But major challenges remain with one key example the development of quantum algorithms for solving chemical problems thought to be intractable for classical computers. Other challenges include understanding the role of quantum entanglement, coherence, and superposition in complex chemical processes such as photosynthesis.Theoretical chemists have encountered and analyzed quantum effects in physical chemistry for decades.Combining the results of the chemical physics community with insights from the quantum informationcommunity can lead to a fresh understanding of important chemical processes and the emergence of thenovel many-body formulations amenable for quantum computing. This Research Topic will invite leading scientists from all over the world who work in the fields of quantum information and computation to report their recent research results.
Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the latest research findings, applications, and new research paths from the quantum information science community. It examines topics in quantum computation and quantum information that are related to or intersect with key topics in chemical physics. The reviews address both what chemistry can contribute to quantum information and what quantum information can contribute to the study of chemical systems, surveying both theoretical and experimental quantum information research within the field of chemical physics. With contributions from an international team of leading experts, Volume 154 offers seventeen detailed reviews, including: Introduction to quantum information and computation for chemistry Quantum computing approach to non-relativistic and relativistic molecular energy calculations Quantum algorithms for continuous problems and their applications Photonic toolbox for quantum simulation Vibrational energy and information transfer through molecular chains Tensor networks for entanglement evolution Reviews published in Advances in Chemical Physics are typically longer than those published in journals, providing the space needed for readers to fully grasp the topic: the fundamentals as well as the latest discoveries, applications, and emerging avenues of research. Extensive cross-referencing enables readers to explore the primary research studies underlying each topic.
Quantum information is an emerging field which has attracted a lot of attention in the last fifteen years or so. It is a broad subject which covers from the most applied questions (e.g., how to build quantum computers or secure cryptographic systems), to the most theoretical problems concerning the formalism of quantum mechanics, its complexity, and its potential to go beyond classical physics. I have written these notes as an introduction to the formalism of quantum information, trying to show how it is a natural progression from an undergraduate course on quantum mechanics (just as I felt it was for me). Hence, these are mainly notes about the language of quantum information and the meaning of its terms, not about its applications. They do not intend to be an exhaustive review about the field, but just a logical sequence of ideas, concepts and definitions, building up towards the continuous variables formalism, which actually takes over most of the notes. In this way, most of the results are stated without proof, and I haven't been careful with references; this is a work in progress, and I intend to add such things in the future. In any case, most of the topics that I introduce have been thoroughly covered in previous books and reviews, and with this notes I only intend to give my point of view, as well as to introduce the different topics and objects in exactly the way I work with and think about them, hoping it will be useful, especially for the people who are starting in the field. These notes originated in 2010 as a way of studying for my close collaboration with Raúl García-Patrón and Nicolas J. Cerf, to whom I am deeply grateful for guidance and incredibly clarifying discussions. They benefited greatly as well from the weeks I spent in Doha with Hyunchul Nha and his group in 2012, especially from discussions with him and Ho-Joon Kim.
Modern Quantum Mechanics and Quantum Information surveys the fundamental aspects of quantum mechanics against the backdrop of its use in modern science applications. The book covers several topics in modern quantum mechanics and quantum information that do not appear in older texts. These include a mathematically sound treatment of delta functions and the rigged Hilbert space, an exposition of many-body theory including density functional theory and Feynman diagrams, and an explanation of chemical bonds and energy band theory. It also contains expansive chapters on relativistic Dirac theory, group theory including Lie groups, exotic quantum phenomena, interpretations of quantum theory, quantum computers and quantum cryptography. Each chapter ends with a set of questions and exercises for the student. This authoritative and expansive survey of the field is ideal for advanced researchers, upper undergraduate and graduate studentss, with a main purpose as a text for a graduate course in quantum mechanics. Key features • Provides a thorough review of the basics • Discusses the philosophical questions of quantum theory • Includes the concepts used in quantum condensed matter physics and quantum chemistry in detail • Presents quantum information • Discusses the density functional and the diagrammatic approaches to many-body theory