1
Introduction
Quantum information science (QIS), the study of processing, storing, manipulating, measuring, and transmitting information using the principles and laws of quantum mechanics, has witnessed a dramatic rise in scientific research activities over the past decade. This enthusiasm can be observed in the numerous publications generated by the physics and computer science research communities, as reflected in recent National Academies of Sciences, Engineering, and Medicine (National Academies) consensus study reports (NASEM 2019, 2020) that focus largely on the technological capabilities of quantum computing, communications, and sensing. Many of these efforts have been supported by the National Science Foundation (NSF) and the Department of Energy (DOE) as well as many other government agencies interested in the discovery of new phenomena at the basic science level.
These two agencies have released key reports outlining the types of research (both basic and applied) required to achieve the goals of QIS and bring in the new quantum era (Bauer et al. 2020; Committee on Quantum Engineering Infrastructure 2021; U.S. Department of Energy 2017a, 2017b). The reports were instrumental in the development of the National Quantum Initiative Act (NQIA), which provided a general roadmap for the goals of quantum computing, networking, and sensing in the United States. As a result of the guidance from these efforts, the following technologies have experienced significant advancement: atomic clocks, atom interferometers, optical magnetometers, atomic electric field sensors, and quantum optical effects. The impressive accomplishments in these areas over the past two decades have inspired more scientists and engineers to enter the field of QIS.
This report acknowledges the tremendous contributions from scientists working in these areas and their role in driving the field forward. However, QIS is now at a formative point in its progression. As illustrated in Figure 1-1, new quantum systems and materials are needed to further scientific advancements. This report concludes that chemistry may present new opportunities that can broaden the scope of research and development in QIS and provide new opportunities for workforce development. The chemistry community may present new approaches to making novel QIS-related molecules, test these systems with new QIS-related experimental methods with instrumentation, and finally provide strong theoretical foundations for models and proposals. To address the challenges of developing new molecular approaches to creating and characterizing systems for QIS applications, this report takes a unique look at QIS research and development through the lens of chemical research.
A chemistry approach may expand our understanding of QIS by demonstrating how to exploit the quantum properties of molecular systems effectively. QIS also benefits from the investigations conducted using chemistry approaches and quantum tools—such as computation, simulation, or sensing, which can improve the understanding of chemical processes. In this manner, QIS and chemistry share a bidirectional relationship. A major goal of
SOURCE: Wolfowicz et al. 2021.
this report is to assess recent and ongoing research in QIS and advances in quantum information processing and technology that have the potential to transform various aspects of chemistry and vice versa.
1.1 STUDY ORIGIN AND STATEMENT OF TASK
Recognizing the possibility that advancements in QIS could lead to the creation of disruptive technologies—with the potential to create groundbreaking products and new industries—federal agencies across the U.S. government have made a coordinated effort to accelerate quantum research and development through the NQIA (H.R. 6227, 115th Congress (2017-2018)). Under the NQIA, the Subcommittee on Quantum Information Science of the National Science and Technology Council was established under the auspices of the Committee on Science. Since 2018, the Subcommittee has published numerous strategy documents outlining research directions and opportunities for partnerships within QIS (see Subcommittee on Quantum Information Science of the National Science and Technology Council 2021, 2022a, 2022b). A key recommendation emphasized in the National Strategic Overview for Quantum Information Science was for the U.S. government to maintain research thrusts that stimulate transformative and fundamental scientific discoveries, where the approaches put science first (Subcommittee on Quantum Information Science of the National Science and Technology Council 2018). As illustrated in Box 1-1, since 2019, the United States has steadily increased its research and development budget for QIS. Under the NQIA, several multidisciplinary research centers were created. In addition, the National Defense Authorization Act (NDAA) for Fiscal Year 2020 authorized the Department of Defense to create three Quantum Research Centers (see Appendix C, Table C-1). These efforts certainly have led to fruitful advancements, particularly for the technologies mentioned above. However, historically, many of the research efforts under the NQIA and NDAA, as illustrated by the program components, have been limited in their attention to a chemistry approach to QIS. The White House Office of Science and Technology Policy hosted the National Quantum Initiative Centers Summit in the winter of 2022, where the theme of choosing a science-based approach was again echoed (The White House 2022).
Upholding the sentiment of science first, DOE and NSF recognized the natural interplay between QIS and chemistry, as well as the timeliness for these two fields to advance together. Building on this interest, DOE and NSF asked the National Academies to examine the opportunities at the interface of chemistry and QIS and to provide recommendations on research and other needs to facilitate progress. To address this request, the consensus study Committee on Identifying Opportunities at the Interface of Chemistry and Quantum Information Science was convened by the National Academies to assess recent and ongoing research occurring at the intersection of QIS and chemistry. Box 1-2 provides the detailed statement of task for the committee; the overarching goal of the study is to provide fundamental research recommendations within chemistry (related to synthesis, measurement, tools, and theory) to advance QIS.
The committee consisted of 15 members, who worked on a volunteer basis from November 2021 to June 2023, with expertise in a broad range of chemical sciences, physics, and engineering areas. Other experiences and backgrounds (i.e., geographic diversity, career-stage breadth, and gender balance) were also considered in the committee composition. Committee member biographies are provided in Appendix A. To address its charge, the committee held three public information-gathering meetings, where subject-matter experts across various fields—such as quantum theory, quantum computing, experimental measurements, quantum biology, and chemical synthesis—presented their perspectives on the research areas of QIS and chemistry. These experts were selected because their research involves either characterizing quantum systems or developing novel QIS applications. Public meeting agendas are listed in Appendix B. The committee also held eight closed-session meetings to develop the recommendations provided in this report.
1.2 COMMITTEE SCOPE
Some of the committee’s discussion has focused on the structure–property relationships between different classes of molecules, quantum properties, and their potential use in QIS applications. These fundamental scientific discussions are also deeply aligned with the NQIA sentiment of “science first” as well as DOE and NSF’s programmatic interests. At the heart of these discussions is the committee’s consensus view that the research areas using chemistry-based approaches coupled with fundamental quantum physics play a central role in broadening the impact of QIS research and applications. For example, the committee examined magnetic molecules, which have a unique quantum property (e.g., spin dynamics) that makes them interesting candidates to be studied for spin-based information technology. Other molecular architectures and their potential roles as qubits (i.e., information storage units, analogous to the classical “binary bit” often discussed for quantum computers) also were explored.
Furthermore, the committee considered the relationship between characteristics of quantum properties and the molecule’s potential application. For instance, spin dynamics is a critical quantum property that influences the type of role the molecule could have in QIS applications. A molecule may be considered useful as a qubit if it possesses a low spin value; in contrast, if a molecule has a high spin state, it may be more suitable as a molecular magnet than a qubit. Additionally, the chemical structure design and measurement criteria for the development of molecular qubit systems were central to the committee’s investigation and are highlighted throughout the report. The use of nonclassical states of light was also emphasized during the information-gathering meetings. These discussions were devoted to the use of quantum light, which can encode information in the phase of a single photon, for example, to do spectroscopy in organic and biological molecules.
1.3 HOW TO USE THIS REPORT
Ultimately, the committee’s report aims to provide guidance to the research communities in government, academia, and industry. This report targets primarily federal agencies and QIS and chemistry researchers, and it is structured to meet the needs of these two key audiences. First, the research priorities identified by the committee are labeled with bold subheadings within the chapters. These subheadings are intended to direct federal agencies and researchers to the scientific topics that interest them most. The report’s recommendations focus on scientific needs and priorities rather than specific funding or organizational aspects. Second, the boxes shown throughout the report include detailed background information, such as technical concepts that educators could use as examples to expose their students to QIS and chemistry. Other boxes, especially those in Chapter 5, include policy-related information, best practices for increasing workforce development, and other pertinent background information. Third, key takeaway messages at the beginning of each chapter are useful for the broader public and policy makers who would like to have a high-level view of the content in the study. Fourth, this study provides a glossary and an acronym list (Appendix E) to support the reader who is new to this area. Finally, the research priorities and the committee’s recommendations are summarized at the end of each chapter. Specific research examples are highlighted under each section and are intended to provide the reader with a brief overview of Chapters 2 through 5. The remaining section in this chapter presents the committee’s first recommendation to advance research at the intersection of QIS and chemistry. Following the research recommendation are major scientific and workforce
development questions framed by the committee to address the statement of task. These questions are listed in the order in which they are described in the report.
1.4 OVERALL RESEARCH RECOMMENDATION
The committee’s first recommendation is intended to guide federal agencies—specifically, DOE and NSF—toward fundamental target research areas that should be supported in the near term owing to their potential to transform scientific and technological developments in QIS and chemistry. Within each research area, the committee has identified key research priorities that should be supported to advance the field of QIS and chemistry within the next decade. The research priorities will be discussed and summarized in Chapters 2, 3, and 4.
Recommendation 1-1. The Department of Energy and the National Science Foundation should support investigations that examine fundamental research topics to advance the field of quantum information science using chemistry-based approaches, which include experimental and theoretical studies. These research priorities are aimed at developing new approaches to scalability or addressability as well as enhanced detection of molecular systems, which may ultimately have the potential to transform this area of science and technology. Funding agencies should prioritize the following fundamental research areas:
- Design and synthesis of molecular qubit systems,
- Measurement and control of molecular quantum systems, and
- Experimental and computational approaches for scaling qubit design and function.
1.4.1 Why Should Molecules Be Studied in QIS Research?
The committee draws attention to the fact that the time has come for the chemistry community to take a larger role in QIS for several reasons. Specifically, the committee underscores that the QIS community would benefit greatly from enhanced chemistry research activities in the future. The following sections highlight some of the main messages from Chapters 2–5. These messages emphasize the importance of understanding how to manipulate and control fundamental quantum properties.
First, chemistry will provide new building blocks for QIS research by offering precise, reproducible, and possibly scalable chemical approaches toward creating qubits. Here, a qubit, or a quantum bit, is defined as a two-state quantum mechanical system capable of being placed in a state of coherent superposition (see Box 1-3 for a description of key quantum concepts curated for a broader audience). Next, a fundamental theme woven throughout the chemical design process is having the flexibility to manipulate quantum properties (e.g., zero-field splitting (ZFS)) through structural design (e.g., ligand field energies). Depending on the extent of the change, quantum properties can be controlled by changing the molecular structures in significant (e.g., coarse knob) or subtle (e.g., fine-tune knob) ways.
This level of versatility will enable chemists to address the major challenges faced when using molecules for QIS applications. One such obstacle involves the issue of decoherence, in which the information of a quantum system is affected (often negatively) by its interaction with the environment (see Box 1-3 for further details). Although decoherence is often associated with coherence, it describes the loss of coherence. Unlike in atomic systems, decoherence is a major limiting factor in larger structures like molecules and may impede their utility in QIS applications. By adopting a modular design approach, new architectures could overcome this issue of decoherence; hence, molecules with smaller decoherence rates could be designed and synthesized. In sum, the ultimate goal of the QIS and chemistry research community is to create strategies to maximize coherence times and minimize decoherence of different quantum systems. Focusing on these two parameters will unlock enhanced technological capabilities in the areas of communications, networking, computing, sensing, and more.
Chapter 2 provides a thorough assessment of chemical approaches and the measurements that are used to probe a molecule’s unique quantum properties. Specifically, this chapter illustrates the opportunities for transition and lanthanide metal–containing molecular systems that offer a large energy scale of interaction to contribute to
QIS. These classes of molecules demonstrate how chemical approaches can be leveraged to control both ZFS and ligand field energies by creating coarse and fine-tune knobs. Figure 1-2 is an example of an echo decay experiment performed by Atzori and colleagues (2016) to characterize the quantum coherence properties and phase memory time, Tm, of a transition metal system, vanadyl phthalocyanine, as a function of temperature. Indeed, with the creation of designer quantum units, the chemical approach is poised to disrupt quantum sensing and communications in the near term and computing in the longer term. This chapter also illustrates new opportunities in QIS for chemical systems with properties for optical cycling, chiral-induced spin selectivity, electron–spin state
SOURCE: Atzori et al. 2016.
teleportation abilities, or quantum-entangled transduction properties. Investigating this diverse class of materials could provide new and fruitful avenues for the QIS field in the future.
The chemistry community is considering not only how one might alter the structure of the basic molecular unit of the qubit in the chemistry approach to QIS but also how to use strategies to provide multiple molecules in a supramolecular approach to provide the desired QIS effect. This form of “systems engineering” of the molecule’s function has been exploited for select systems already and seems to be a promising avenue of research that is unique to the chemistry approach. For example, using supramolecular chemistry in the United Kingdom, Whitehead and colleagues (2016) have shown that a single simple module of molecular {Cr7Ni} octametallic rings acting as the qubits can be assembled into structures suitable for different types of quantum logic gates, such as the popular controlled NOT gate or another type of gate. These caged complexes can be curated to the gate application by switching the chemical linker in the molecular structure. Indeed, additional approaches based on this modular design motif could be useful in mitigating decoherence and illustrating the use of molecules for the operation of the quantum gate function.
1.4.2 What Tools Should Be Used to Study Chemical Systems for QIS Applications?
One of the chemical research areas that has evolved over the past decade is the development and use of new experimental tools to probe properties in organic and inorganic molecules with potential applications in QIS. The recommendations and research priorities in this area offer a way to improve the characterization of molecules useful for QIS research by seeking opportunities for less expensive advanced spectroscopy techniques, including electron paramagnetic resonance (EPR), laser sources, and other laboratory-scale instrumentation. Many of the molecules described in Chapter 2 can be investigated for their spin-related quantum properties, and these measurements heavily involve the use of EPR approaches. Additionally, optical measurements have developed substantially in the chemistry community to probe interesting and enhanced properties of organic and biological systems. As shown in Chapter 3, these techniques (both spin and optical based) allow chemists and their interdisciplinary collaborators to provide detailed insights on the structure–property relationships in particular molecules for QIS applications. Both steady-state and time-resolved (transient) EPR are powerful tools for investigating QIS
properties in spin-based molecular qubits. The committee surveyed research activities (within the United States and internationally) that used transient EPR measurements to probe key quantum properties of synthesized molecules for QIS effects. The current situation in the United States suggests that a select group of laboratories is capable of making these time-resolved EPR measurements. Purchasing cost-effective instruments will increase access for more chemistry departments to provide opportunities for scientists interested in analyzing QIS-type molecules to conduct this type of research.
As shown in Figure 1-3, the publications indicate that most of the advancements in measurements for molecular systems used in QIS are being performed outside of the United States. While the references listed in the figure are not comprehensive, they serve as a representation of the international community’s research efforts in this space. A deeper discussion is presented in Chapter 3. This observation elicits questions about whether the United States is missing opportunities to study and leverage chemistry research that is necessary for QIS. One of the factors contributing to this imbalance in publications is that many of the measurements in the United States are conducted at only a few laboratories. Adding to this challenge, the United States currently has a shortage of trained scientists for conducting measurements using time-resolved EPR and other available instruments such as magnetic beams. To work around this shortage, researchers engage in teams; however, the current collaboration models for synthetic chemists to work with those who have instruments need to be optimized for more fruitful interactions. These factors impede the progress of research at the interface between QIS and chemistry. Chapter 3 includes a discussion about strategies to overcome challenges related to instrumentation by exploring the possibility of having dedicated magnets and beamlines specifically for QIS researchers using chemistry-driven approaches for their studies. Overcoming challenges in infrastructure and workforce would benefit the QIS field greatly by increasing dedicated U.S.-based facilities, equipment, and knowledgeable and skilled professionals at national laboratories and university research laboratories.
Optical measurements developed in the chemical community can be used for future applications in QIS research. Time-resolved, two-dimensional techniques have been developed to enable in-depth studies of coherence. Through its information-gathering activities, the committee learned about the use of ultrafast, time-resolved, and nonlinear optical methods to probe coherent processes in organic and biological systems. This field of spectroscopy research has developed substantially over the years. Researchers now are at the point of searching for signs of clear, long-lived coherent processes in biological systems. In some respects, the field is shifting its focus from simply confirming the existence of coherence to now diving deeper and exploring the connection between coherence and function in biological systems. Chapter 3 details the state of the art in time-resolved, two-dimensional spectroscopy and its potential goals for the future in this area of research.
SOURCE: Shiddiq et al. 2016; Komijani et al. 2018; Wang et al. 2018; Kragskow et al. 2022; Kundu et al. 2023.
The optical measurement research community has also provided the chemistry community with tools and strategies to manipulate quantum phenomena, such as nonclassical states of light, to understand fundamental coherent processes and QIS properties. The interest in nonclassical states of light, such as entangled photons, stems from the potential advantages they provide over classical laser excitation. By using these tools, scientists can take advantage of the high degree of temporal and spatial correlations in quantum light resulting from entangled pairs of photons. The use of these correlations can provide a sensing tool for chemists to detect potential molecular systems at very low levels of light. This capability can enable studies to uncover deeper insights (e.g., through advanced imaging) into the morphology and function of chemical and biological systems. Entangled pairs of photons have shown unique and lower noise characteristics when compared to classical photon sources, enabling greater detection capabilities. This feature of entangled light also can be used in new linear and nonlinear spectroscopic approaches, allowing the possibility for measurements with sensitivity beyond the standard classical limit, and can be performed at low excitation fluxes for exciting photosensitive materials.
1.4.3 What Are Some Challenges Facing Scalability and Molecular Design Approaches in QIS and Chemistry Research?
Despite some early successes using chemical systems for QIS applications, significant fundamental research is needed to provide detailed models for the design of molecules and in the development of approaches, especially in the areas of qubit designs for reduced decoherence and unwanted interactions between a qubit and its environment in molecular systems. Chapter 4 provides clear limitations about existing knowledge of the fundamental structure–property relationships for molecules in QIS. Specifically, the committee has identified a major question for the research community to address as a means of progress toward developing molecular qubit platforms: what is the origin of decoherence in molecular systems? Answering this question will allow for more accurate synthetic designs and other chemical and theoretical approaches for creating and eventually scaling molecular qubits. Additionally, for realistic large-scale, reproducible synthesis of current molecular qubits (e.g., molecular color centers), barriers to the realization of QIS platforms still exist. Chapter 4 explores the advantages of exploiting bottom-up chemical synthesis for constructing quantum architectures, leveraging novel syntheses of molecular qubits that retain their desirable quantum properties in different host chemical environments, and designing hybrid quantum architectures (i.e., molecular systems engineering) that mutually enhance the molecular and architectural quantum properties. This information allows scientists to investigate and control the interactions among qubits, and between qubits and their environments.
1.4.4 What Role Will Quantum Computers Play in Guiding the Understanding of Chemical Phenomena and Processes within QIS?
The committee took a chemistry-centric approach toward the use of quantum computing owing to the volume of research already published on quantum computing in the United States. Chapter 4 outlines how fault-tolerant quantum computers look very promising for solving problems (e.g., electronic structure) in chemistry, especially in chemical dynamics and quantum chemistry. This chapter also describes other chemical problems that are difficult for classical computers but seem to be uniquely addressed by quantum computers. From its information-gathering meetings, the committee learned that noisy intermediate-scale quantum (NISQ) computers can solve some problems near the classically intractable regime (i.e., the 50-qubit barrier), but whether they will solve useful problems without error correction is unclear. Additionally, whether quantum algorithms, annealers, NISQ computers, and other quantum computers in their current states can solve critical chemistry problems remains an open question. To address these questions, the committee explored advancements in fault-tolerant quantum computing that may allow for solving difficult chemistry problems in the future. In general, developing more initiatives to support multidisciplinary research in QIS to address how quantum-accelerated calculations could solve chemistry problems (that otherwise cannot be solved using classical systems) is an opportunity. In connection with these initiatives, the research community should establish a set of standards for how to evaluate quantum advantage in specific chemistry use cases.
1.4.5 In What Ways Can Chemistry and QIS Strengthen Economic Development and Build a Diverse and Inclusive Workforce?
Chapters 2–4 primarily focus on the areas necessary to enhance chemistry research in QIS. Those chapters also discuss the multiple benefits of advancing the QIS field in general. For research progress in QIS and chemistry to be fruitful, innovation will be driven within the academic, government, and private research sectors. As illustrated by the outcome of the NSF Project Scoping Workshop held in the summer of 2022, up to 10 large-scale public–private partnerships have been proposed to encourage the development and possible commercialization of some QIS technologies (Subcommittee on Quantum Information Science and Committee on Science of the National Science and Technology Council 2021). These efforts are proposed to be done in parallel to Small Business Innovation Research and Small Business Technology Transfer programs as a means to accelerate the economic benefit from QIS. Chapter 5 describes the need for and development of a diverse, quantum-capable workforce to support the QIS-enabled industry, and the potential for transformational impacts in science and technology from research in QIS and chemistry through the lens of education and economic development. The committee then provides its assessment of the challenges related to developing this workforce, including the barriers to entry that limit the size and breadth of the chemistry research community working in QIS.
The committee’s emphasis on the development and expansion of a diverse and technically skilled workforce stems from the need for continued progress and innovation in quantum-related fields. The inclusion of scientists and engineers not historically connected with QIS research and development will enable new opportunities in this field based on skills learned from other fields. Specifically, new opportunities exist for chip-scale semiconductor researchers and others to seek QIS employment. The opportunities for developing the skills needed to pursue careers in QIS largely are concentrated at the graduate level, where the percentage of people from historically marginalized communities is low. Reported efforts to expand the introduction of QIS concepts at the K–12 level have been limited. By introducing QIS in the K–12 curriculum, a broader group of people may be provided with greater opportunities for participating in chemistry and QIS research. In addition to curriculum development, the committee also discussed reskilling and upskilling of non-Ph.D. level scientists as a way to strengthen the current QIS workforce. Furthermore, the committee discussed the potential barriers to entry into the field of QIS for chemists at various education levels and career stages. These barriers can be overcome with the right mentorship and education initiatives. Chapter 5 also highlights several quantum education and curriculum development initiatives taking place across the country. To strengthen the QIS workforce, the committee emphasizes the need to include chemistry in these initiatives. By having a solid foundation of chemistry concepts in conjunction with quantum mechanics, this workforce will be capable of creating novel quantum molecular based materials and tools.
1.5 SUMMARY
Finding sophisticated ways to manipulate and control quantum properties, such as coherence and decoherence, will advance the development of QIS technologies. Chapters 2–4 are shaped by Recommendation 1-1 and point to the untapped opportunities for discoveries, inventions, and innovations. Chapter 5 illustrates ways that the chemistry community can be included at the forefront of QIS alongside physics, computer science, and engineering. Finally, aligned with the NQIA and NDAA, this report embodies the sentiment of putting science first—by taking a deep dive into the fundamental challenges embedded at the interface of chemistry and QIS.
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