Quantum information science (QIS) investigates how to exploit quantum behavior and its ability to encode, sense, process, and transmit information. This emerging field has developed ideas that may one day revolutionize such technological areas as communications, sensing, computing, navigation, and measurement. More recently, scientists and engineers have initiated new ideas that will significantly impact chemistry and biology. Quantum technologies follow a divergent set of operational rules beyond classical physics, which implies that these devices may surpass conventional capabilities. For example, developments in QIS could generate a faster and more secure internet, install financial systems backed by unique cryptographic codes and hardware, equip submarines with state-of-the-art surveillance systems, upgrade medical imaging machines, and generate other technologies to unparalleled levels compared to their classical counterparts. Overall, such advancements will impact U.S. economic prosperity, national security, medicine, and global research, development, and innovation competitiveness. This point becomes increasingly clear when one includes the involvement of chemistry approaches to QIS. The chemical industry as well as the development of new methods and materials could undergo a major shift in direction resulting in fruitful achievements if further developments of chemistry approaches to QIS were to be pursued. To achieve this long-term vision and sustain U.S. leadership in science and innovation, a robust QIS research enterprise needs to be established. While the physics community has enabled the field to move closer to creating QIS technologies by shedding light on the fundamental behavior of quantum properties, more details are necessary to bring these concepts into practical applications. The field of QIS is now at an inflection point, where the need for developing and measuring quantum molecular materials that are operational, practical, and efficient is paramount. Because chemistry is the study of manipulating properties and behaviors across different length scales, from subatomic to macromolecular levels, this discipline will certainly play a central role in guiding QIS toward future designs and measurements.
PROMISE OF CHEMISTRY AND QIS FOR TECHNOLOGICAL ADVANCEMENTS
To strengthen the knowledge that will require investigations conducted at the subatomic, atomic, molecular, and macromolecular scales, the Department of Energy (DOE) and National Science Foundation (NSF) requested that the National Academies of Sciences, Engineering, and Medicine convene an ad hoc committee of experts to examine the opportunities at the interface of chemistry and QIS and to provide recommendations on research and
other needs to facilitate progress. Box S-1 presents the major themes and points made by the committee that illustrate the important contributions chemistry will continue to make to QIS. These contributions range from laying the fundamental blueprint for designing and characterizing quantum molecular designs and their impact on future technologies to demonstrating the significant role the chemistry enterprise has on QIS workforce development.
FUNDAMENTAL RESEARCH AREAS AND PRIORITIES AT THE INTERFACE OF QIS AND CHEMISTRY
Similar to chemistry’s impact on QIS, QIS also has the potential to enable extraordinary discoveries in chemistry. The ability to model quantum properties and behaviors of chemical systems on a practical timescale could, for example, facilitate new drug and material design and sustainable energy production. Recognizing the possibility that QIS could be a disruptive technology—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. Under the National Quantum Initiative Act (NQIA; H.R. 6227, 115th Congress (2017-2018)), a key recommendation emphasized in the National Strategic Overview for Quantum Information Science (Subcommittee on Quantum Information Science of the National Science and Technology Council 2018) was for the government to maintain research thrusts that stimulate transformative and fundamental scientific discoveries—an approach that puts science first. This language implies that before a technology can be engineered, a sound fundamental understanding of the underlying science behind the device needs to be established.
Since 2019, actions to strengthen federally funded core research programs from small grants to centers and consortia have been implemented across various agencies such as DOE, the National Institute of Standards and Technology (NIST), NSF, the Department of Defense (DOD), the National Aeronautics and Space Administration, the National Security Agency, and the Intelligence Advanced Research Projects Activity. In Fiscal Year 2022, approximately $840 million have been allocated through NQIA toward building major QIS program components. Approximately 90 percent of the budget is devoted to supporting fundamental science (~$250 million), quantum computing ($250 million), and quantum sensing (~$200 million), with more than half of the budget managed by DOE, NSF, and to a lesser extent NIST. However, a majority of the scientific programs have focused on physics and engineering (Subcommittee on Quantum Information Science and Committee on Science of the National Science and Technology Council 2021).
Considering the “science first” sentiment of the National Quantum Initiative, fundamental scientific research in chemistry and its implications on future QIS applications and vice versa is needed. The committee also addressed needs for future instrumentation and capabilities, infrastructure, database accessibility, and standards for evaluating quantum computing usage.
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.
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.
Research Area 1. Design and Synthesis of Molecular Qubit Systems (Chapter 2)
Key Problem: Current Knowledge of Designing Molecular Qubits Is Limited and Will Need to Be Enhanced to Drive New Developments for QIS Applications
Qubits are the counterpart of the binary digit or bit of classical computing. Atomic control promises a new class of designs capable of functioning as sensors tuned for specific environments or analytes, as nodes that emit at desired frequencies for quantum optical networking, and as innovative new topologies for quantum computing. Synthetic molecular chemistry offers a unique tool kit of unparalleled control over structure, scalability, and quantum-scale interactions, and is poised to accelerate the development of bottom-up quantum technologies.
Within this framework, it is possible to design molecules geared for different applications. This molecular approach spans every component of synthetic chemistry, from organic systems, to inorganic molecules, to extended solids comprised of molecules. The ability to design a molecule, position atoms, tune properties, and subsequently create arrays or integrated systems is a truly unique molecular concept. The research priorities identified here are key topics to be pursued within the next decade to advance the design and synthesis of molecular qubit systems.
- Identify and tailor molecular qubit properties for specific near-term applications in quantum sensing and communications, and more long-term opportunities in quantum computing.
Develop an understanding of structure–property relationships for
- increasing coherence times (T2) in molecular qubits and quantum memories,
- creating optically addressable molecular qubits (e.g., transition metal complexes, lanthanides, organic-based multispin qubits, and optical cycling centers), and
- exploiting entanglement and quantum transduction.
- Investigate the interactions of molecular qubits with their environments.
- Design molecular structures with integrated chirality-induced spin selectivity effects.
- Target functionalization of molecular qubits for sensing and systems integration.
- Develop molecular quantum interconnects over broad length scales including molecule-based quantum repeaters.
- Fabricate scalable quantum architectures based on molecular qubits.
Research Area 2. Measurement and Control of Molecular Quantum Systems (Chapter 3)
Key Problem: New Measurement Approaches and Techniques Are Needed for Deep Study of Chemical Systems
To further understanding of QIS, chemists are playing a large role in the development of novel measurements—for example, employing entangled photons to prepare entangled electron spins that can be probed using magnetic resonance measurements. Specifically, techniques using electron paramagnetic resonance (EPR), time-resolved EPR, and microscopy measurements provide key insights for designing new materials for qubit applications of molecules and for measuring biological systems at extremely low levels of light. Chemists are also developing novel approaches for the use of spin and spin transduction, which could be a fruitful avenue for QIS imaging and sensing applications. Utilizing both magnetic and optical approaches, chemists are advancing QIS ideas with real materials and molecules beyond the atomic systems in the gas phase used in most physics applications. This trajectory of moving beyond the gas phase means that the quantum and chemistry research community is inching closer to understanding the science behind technologies capable of being deployed in the operational regime. The research priorities identified below and discussed in Chapter 3 are directions the committee believes should be pursued in the near future to advance measurement and control of molecular quantum systems.
- Develop new approaches and techniques for addressing and controlling multiple electron and nuclear spins and optical cycling centers in molecular systems.
- Develop techniques to probe molecular qubits at complex interfaces to inform their systematic control.
- Enhance spectroscopic and microscopic techniques by creating entangled photon sources with higher yield and better spectral coverage and high-finesse cavities and nanophotonics for molecular qubit systems.
- Develop and exploit alternative approaches to spin polarization and coherence control (e.g., chirality-induced spin selectivity and electric field effects).
- Use molecular systems to teleport quantum information over distances greater than 1 μm with high fidelity.
- Develop molecular quantum transduction schemes that take advantage of entangled photons as well as entangled electrons and nuclear spins.
- Advance quantum sensing techniques to further understand biological systems.
- Use bio-inspired quantum processes to develop new quantum technologies.
Research Area 3. Experimental and Computational Approaches for Scaling Qubit Design and Function (Chapter 4)
Key Problem: Scaling Up Robust Qubit Architectures Is a Major Challenge in Developing Next-Generation Quantum Systems That Requires Advances in
Experiments and Classical and Quantum Computation
The primary obstacle limiting the accelerated development of quantum computers and quantum algorithms is having access to robust qubit architectures capable of being scaled up and retaining their function. To address the scalability challenge, computational theorists will need to simulate electronic structures of proposed qubit designs reliably to a high degree of accuracy. This level of prediction will expedite the qubit discovery phase and provide further insight into mechanisms limiting scalability and function. Approaches using classical and quantum computations are currently being undertaken to resolve the electronic structure problem as well as to model and predict new chemical designs of qubits. In parallel to theoretical work, experimental designs are also needed to characterize novel qubits, such as hybrid quantum architectures. Lastly, as theory and experimental research in this space advance, quantum computers will also improve, allowing for more complex chemistry problems to be solved beyond the classical regime. The following research priorities were identified by the committee as those that should be pursued in the next 5–10 years to expedite progress for scaling qubit design and function and creating the foundation for applying enhanced quantum computing capabilities.
- Develop techniques for synthesizing molecular qubits that retain their desirable quantum properties in different host chemical environments.
- Design hybrid quantum architectures that mutually enhance each other’s quantum properties.
- Exploit the advantages of bottom-up chemical synthesis for constructing quantum architectures.
- Investigate and control the interactions among qubits and between qubits and their environments.
- Develop noise models and quantum error-mitigation techniques for individual qubits, systems of qubits, and quantum architectures that can be experimentally validated.
- Understand and advance the limits of classical electronic structure algorithms and modeling approaches that can guide the design of molecular or solid-state qubits and scalable quantum architectures.
- Leverage and develop machine learning, chemical informatics, chemical databases, and molecular simulations to inform and facilitate qubit design.
- Identify important open chemistry problems including those with applications to QIS that are unresolved due to classically intractable electronic structure.
- Develop more efficient methods of encoding chemical systems on quantum computers (e.g., better basis sets, quantization, fermion mappings, and embedding theories).
- Develop more efficient quantum algorithms for fault-tolerant quantum computers to simulate molecular systems, including those with QIS relevance.
- Study how quantum computing algorithms for dynamics can be used to accelerate chemistry and spectroscopy.
- Explore how quantum machine learning can be used to accelerate chemical research by processing quantum data from entangled sensor arrays or quantum simulations of chemistry.
In addition to recommending research areas and research priorities, the committee was also tasked with discussing collaboration needs across different scientific disciplines, as well as identifying opportunities for building infrastructure and supporting instrumentation and tool needs at various scales (i.e., laboratory to large scale). The recommendations from these discussions were made by the committee because they are believed to have the greatest potential to advance QIS through chemistry and maximize the impact of QIS on chemistry. Furthermore, the committee assessed barriers to entry that may be limiting the size and breadth of the chemistry research community working in QIS. From these assessments, the committee identified needs and challenges for the development of a diverse, quantum-capable workforce. The recommendations on these topics are highlighted briefly in the following sections.
COLLABORATION NEEDS TO SUPPORT SCIENTIFIC PROGRESS AT THE INTERSECTION OF QIS AND CHEMISTRY
QIS and chemistry are fields that greatly benefit from scientific collaboration. In chemistry, interdisciplinary activities between researchers from various subdisciplines can lead to the development of novel solutions to chemistry challenges with applications in other industries (e.g., medicine, energy, cosmetics, agriculture, and others). Collaborations in QIS are also essential because the field involves diverse topics ranging from quantum mechanics to information processing. Historically, collaboration in QIS has involved physicists, engineers, and computer scientists. These efforts encouraged researchers to share knowledge, techniques, and technologies, which ultimately led to more efficient use of resources and accelerated scientific progress. Increasing collaborations at the interface of QIS and chemistry will also expedite discoveries and development in this emerging field.
Recommendation 2-1. The Department of Energy and the National Science Foundation should support cross-disciplinary activities that couple measurement, control, and characterization techniques traditionally employed by the physics and engineering communities with molecular systems designed by the chemistry community. Support also should be given to investigations that combine theory with experiment to take full advantage of the relationship between chemistry and quantum information science. Increasing these collaborations will be essential for scientific progress at these intersections.
IMPORTANCE OF ACCESS TO FACILITIES, CENTERS, AND INSTRUMENTATION
For the United States to maintain global competitiveness in the growing research areas at the interface between chemistry and QIS, national user facilities must remain at the cutting edge, which includes continual renewal of instrumentation. This applies not only to the major infrastructure (e.g., magnets and beamlines) but perhaps more importantly to the user end-stations (e.g., mid-scale instruments), where rapid technological advances can create a situation in which a newly developed capability can become uncompetitive (or even obsolete) within just a few years. A perfect example is microwave amplifiers and sources where EPR experiments performed today simply were not possible just 10 years ago.
Recommendation 3-1. The Department of Energy and the National Science Foundation should support the development of new instrumentation and techniques for the unique needs at the interface of chemistry and quantum information science. Broader access to laboratory-scale and mid-scale instrumentation is needed for the field to progress. For example, investments should be made in time-resolved magnetic resonance and optical spectroscopy. Support is required for professional staff to train users in the operation and utilization of these instruments, as well as to address new technique development and maintenance needs.
IMPORTANCE OF ACCESS TO DATA AND DATABASE DEVELOPMENT
Equally valuable to QIS and chemistry research are the products not only of software but of experiments—that is, data. In the case of QIS applications, both theoretical and experimental data, including calculations of decoherence times and entanglement, spectra, and structures, are invaluable not only for validating one another but for facilitating mutual method development. Some of these QIS-relevant data can be harvested from other existing databases, and such efforts to aggregate data need to be undertaken and supported. However, the amount of QIS-specific data is only expected to grow, and the community will need to establish a well-structured database with clear guidelines in the near future. FAIR—Findability, Accessibility, Interoperability, and Reusability—standards that emphasize properly labeling and determining the reusability of data would serve as baselines to be applied wherever possible to ensure professional data management and stewardship (GO FAIR 2017). As QIS-specific databases begin to emerge, ensuring that they remain open for widespread exploration will be important.
Recommendation 4-1. The Department of Energy and the National Science Foundation should establish open-access, centralized databases that include quantum information science (QIS)–relevant data to enhance predictions and expedite new discoveries. These databases should contain (1) structure–property relationships, (2) results of electronic structure calculations, (3) spectroscopic data, (4) experimental characterization of quantum devices, and (5) other data to inform QIS investigations. These data should be obtained from QIS studies contributed by scientists and engineers across industry, academia, and government. These agencies should also create a centralized database to house a body of experimental work that demonstrates discrete quantum use cases for chemistry.
NEEDS TO EVALUATE AND STANDARDIZE QUANTUM ADVANTAGE FOR CHEMISTRY
As mentioned earlier, one of the challenges faced at the intersection of QIS and chemistry is identifying chemistry problems that could be uniquely solved with a quantum computer. Currently, these types of problems are elusive; therefore, the committee has called upon DOE, NSF, and other funding agencies, both public and private, to work with the research community to continue assessing this issue as quantum computing capabilities continue to mature.
Recommendation 4-2. The Department of Energy, the National Science Foundation, and other funding agencies, both public and private, should develop initiatives to support multidisciplinary research in quantum information science to address how quantum-accelerated calculations could solve chemistry problems. 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.
OPPORTUNITIES TO IMPROVE EDUCATION AND BROADEN WORKFORCE DEVELOPMENT AT THE INTERSECTION OF CHEMISTRY AND QIS
Like any major modern scientific pursuit, the journey to new discoveries and developments is undoubtedly a powerful human experience that is often shared in a collaborative setting—hence DOE, NSF, and DOD’s efforts to establish multidisciplinary research centers. To achieve broader access and inspire the next generation of quantum information scientists, chemistry education and outreach initiatives can be improved across various levels of workforce training and development by expanding to include nontraditional technical candidates across the country.
RECOMMENDATION 5-1. Achieving the goal of a diverse and inclusive workforce will require participation from various members across the quantum information science (QIS) and chemistry enterprise. The Department of Energy, the National Science Foundation, and other U.S. federal agencies should
support efforts to create a more diverse and inclusive chemical QIS workforce. Private and public stakeholders such as educators at various levels, nonprofit organizations, human resource personnel, and professional societies should also foster talent development and recruitment and increase public awareness related to QIS and chemistry activities. These efforts should aim to strengthen QIS in K–12, two-year degree-granting institutions, and beyond. The efforts should also lower barriers to entry for all scientists in QIS and develop the necessary skills in participants at multiple levels of education. Agencies and relevant stakeholders should prioritize actions to address the following topics:
- QIS and chemistry education development;
- Barriers to entry at the intersection of QIS and chemistry; and
- Development of a diverse, quantum-capable workforce.
The committee identified specific opportunities that would benefit from further development within these topics.
QIS AND CHEMISTRY EDUCATION DEVELOPMENT (CHAPTER 5)
K–12 educators have many responsibilities, from academic instruction, to oversight, to fostering student social development and interaction. To task them with the additional expectation to create specialized curricula and concepts (e.g., quantum chemistry, quantum mechanics, and quantum algorithms) is a significant obstacle. Initiatives around the nation aimed at creating resources for educators will alleviate this extra burden. At the same time, these efforts will help sustain workforce development for emerging fields such as QIS. Some universities in the United States are offering a minor degree, master’s degree, or certificate in quantum information science and engineering (QISE). Although chemistry is often associated as a subject deeply integrated into the multidisciplinary area of QISE, it is absent from either the course descriptions or the prerequisite lists of the QISE programs. These observations have led the committee to recommend the following actions to improve chemistry education with consideration for QIS.
Recommendation 5-2. Efforts to enhance curriculum resources and opportunities for students to gain exposure to concepts and skills at the intersection of quantum information science (QIS) and chemistry should be made. These efforts will support more learners in traditional educational and academic environments interested in pursuing research and careers at the intersection of QIS and chemistry.
- Education development initiatives and curriculum developers should prepare curricular resources that include chemistry concepts guided by QIS principles for K–12 and undergraduate levels.
- Educators, human resource personnel, program managers, and communication teams should engage in outreach activities to increase exposure to QIS chemical technical concepts at varying levels of education.
Barriers to Entry into QIS and Chemistry (Chapter 5)
Understanding the motivation behind “why” an individual would want to join the field will further the industry’s understanding of how to reach a broader base. Examples of such motivations include salary, career track, company brand, and work culture. The limitation of understanding the motivation makes it difficult for the chemist to consider working in QIS as a viable career option. The committee recommends the following actions to help lower the barriers to entry in both classroom and industry to broaden the pool of diverse researchers and candidates in the QIS and chemistry workforce.
Recommendation 5-3. Efforts should be made to lower the current barriers to entry that limit members of the chemistry research community from entering quantum information science (QIS)–related research and careers. Efforts should also be made to lower barriers to entry for nontraditional participants to
provide equitable pathways to careers at the intersection of QIS and chemistry and to expand access to broader, more diverse groups of talent.
- Industry consortiums, education organizations, federal agencies, and other relevant entities should foster cross-disciplinary and cross-sector collaborations that explore projects related to the intersection of chemistry and QIS.
- Program managers and administrators should create internal programmatic strategies to remove implicit and unconscious bias during the review process of grant applications and other peer-reviewed applications (e.g., Small Business Innovation Research [SBIR]).
- Academic institutions, SBIR programs, and other relevant stakeholders should provide support to establish incubator spaces dedicated to those pursuing QIS and chemistry innovation research and development (e.g., academic institutions, SBIR/Small Business Technology Transfer programs).
Development of a Diverse, Quantum-Capable Workforce (Chapter 5)
Workforce demands for QIS in chemistry are rapidly expanding. At the same time, industrial corporations recognize that the field lacks diversity, both in the current workforce and new entrants. When the committee examined this challenge, it considered the value of offering internship opportunities, retraining current staff, and increasing permanent technical positions. Because the research activities at the interface of chemistry and QIS are just beginning to blossom, a unique opportunity exists in this emerging field to create a more diverse, equitable, and inclusive workforce. The committee identified the following actions as those that could be undertaken by various entities involved in programmatic development at colleges and universities; in job advertising; and in professional development for employees at national laboratories, academic institutions, and industry.
Recommendation 5-4. Increasing broader participation and diversity remains a challenge in recruiting and retaining talent in the field of quantum information science (QIS) and chemistry. Dedicated and focused efforts should be made to foster a diverse, quantum-capable chemical sciences workforce.
- Program coordinators, researchers, educators, and other relevant personnel should recruit and support students transferring to four-year academic institutions from two-year colleges, students from minority-serving institutions, and students from historically underrepresented groups to continue in the fields of chemistry and QIS.
- Federal agencies and professional development coordinators should provide retraining opportunities for the academic, industrial, and national laboratory workforce of potential QIS participants with requisite professional skills that are useful for employment in a QIS field.
- Human resource personnel and hiring managers should provide detailed descriptions of the technical skill sets beyond doctoral prerequisites needed for jobs at the intersection of QIS and chemistry.
- National laboratories, industry, federal agencies, and academic institutions should increase support for hiring more permanent, professional, and diverse (in terms of demographics) technical staff at varying education and experience levels.
- Academic institution leaders should encourage institutions to be transparent and public about the current and aspirational demographic makeup of their leadership and workforce.
Overall, this report is intended to guide federal agencies—specifically DOE and NSF—public and private funders, and the QIS and chemistry research community on how to navigate and support this emerging field effectively. If fulfilled, the committee believes that these recommendations will create immense opportunities to expand knowledge in this area. Such progress could place the United States in a position of technological
advantage, safeguarding national security and the economy. In the end, however, genuine scientific curiosity remains the strongest driver for studying at the intersection of QIS and chemistry. In this vein, researchers will deepen their understanding of nature at a fundamental level. By diving into this frontier, scientists could uncover new knowledge and build technological treasures that may have a profound impact on society and transform the future human experience.
GO FAIR. 2017. “FAIR Principles.” https://www.go-fair.org/fair-principles/.
Subcommittee on Quantum Information Science of the National Science and Technology Council. 2018. “National Strategic Overview for Quantum Information Science.” https://www.quantum.gov/wp-content/uploads/2020/10/2018_NSTC_National_Strategic_Overview_QIS.pdf.
Subcommittee on Quantum Information Science and Committee on Science of the National Science and Technology Council. 2021. “National Quantum Initiative Supplement to the President’s FY 2022 Budget.” https://www.quantum.gov/wp-content/uploads/2021/12/NQI-Annual-Report-FY2022.pdf.