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.

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.

Research Priorities

• 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
  1. increasing coherence times (T₂) in molecular qubits and quantum memories,
  2. creating optically addressable molecular qubits (e.g., transition metal complexes, lanthanides, organic-based multispin qubits, and optical cycling centers), and
  3. 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.

Research Priorities

• 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.

Research Priorities

• 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.

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.

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.

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.

CONCLUSION

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.

REFERENCES