Quantum Computing for Computational Chemistry (QC3) | DE FOA 0003482

Opportunity Information: Apply for DE FOA 0003482

ARPA-E (the Advanced Research Projects Agency - Energy within the U.S. Department of Energy) is soliciting proposals under DE-FOA-0003482 for its Quantum Computing for Computational Chemistry (QC3) program. The basic idea is to fund applied research and development that uses quantum computers to tackle computational chemistry and materials science problems that classical computers either cannot handle at all or can only approximate in ways that break down for the most important, most complex energy-relevant systems. ARPA-E frames this as the kind of high-risk, high-reward work that could open up entirely new "learning curves" in energy technology, meaning capabilities that are not just incremental improvements but step-changes that could ultimately become market-disruptive if they work.

The technical motivation centers on a long-standing bottleneck in chemistry and materials modeling: exact classical simulation of quantum systems scales exponentially with system size (the "catastrophe of dimension"). In practice, researchers rely on scalable classical approaches such as Density Functional Theory (DFT) and quantum Monte Carlo, which can handle larger systems but often require approximations that are not reliably accurate across all regimes. The NOFO highlights particular trouble spots for classical simulation, including real-time dynamics and systems with strongly correlated electrons, where the approximations behind many standard tools can fail. Since so many energy technologies depend on getting chemistry and materials predictions right (and getting them right early, before expensive experiments and scale-up), ARPA-E is positioning quantum computing as a way to break through those modeling limits.

QC3 focuses on building scalable, generalizable quantum computing approaches that can deliver an exponential advantage relative to the classical state of the art, with a concrete performance target described as roughly 100x improvement in speed, accuracy, or solvable problem size. The program is not just about inventing algorithms on paper. It explicitly emphasizes translation of quantum chemistry methods into executable quantum circuits or analog quantum programs, and then validating results rigorously against classical benchmarks and, where relevant, experimental data. A central milestone is demonstrating these capabilities on real quantum hardware at a scale of about 100 logical qubits, which is meant to be large enough to show credible scalability and practical advantage for energy-relevant computational chemistry workloads. The NOFO notes that early logical qubits have recently been demonstrated and that multiple hardware vendors project systems beyond 100 logical qubits by around 2030, but it also argues that hardware alone will not create useful energy applications without targeted algorithm and workflow development.

A defining feature of QC3 is its "full-stack" approach. Applicants are expected to think across the entire quantum computational stack: first, choosing an energy-sector application where better chemistry or materials prediction would matter; second, developing or refining quantum algorithms and software workflows that are co-designed with error correction realities; and third, ensuring the approach is matched to (and optimized for) specific hardware constraints. The program strongly signals that success requires co-optimization across these layers rather than treating them as separate handoffs. Importantly, recipients must run their solution on real quantum hardware, reinforcing that the program is aimed at executable, testable progress rather than purely theoretical work.

ARPA-E lists several illustrative application areas to show what it means by energy-relevant computational chemistry and materials science. One is catalysis, where improved modeling of reaction mechanisms and networks could reduce energy consumption and emissions in major industrial processes, and potentially shrink the experimental search space for new catalyst surfaces. Another is X-ray absorption spectroscopy (XAS) analysis, where more accurate spectral simulation could help interpret material states inside operating systems (for example, battery degradation or oxidation states relevant to advanced nuclear fuels), an area where classical spectral prediction can be a limiting factor. The NOFO also highlights superconductors, with the promise that better quantum simulations of strongly correlated materials might accelerate the discovery of higher-temperature superconductors that could make power transmission far more efficient. Battery chemistry is another target, aimed at predicting complex interactions in battery materials to enable longer-lived, higher-energy-density designs, including next-generation concepts like solid-state batteries. Finally, the program calls out earth-abundant magnetic materials as a strategic energy and supply-chain need, since rare-earth magnets are critical for motors and wind turbines but come with cost, weight, and supply risk; quantum-enabled design could help identify competitive permanent magnets without rare earths. ARPA-E also leaves room for other proposals, as long as the application aligns with QC3 goals and the agency mission.

From a funding and administrative standpoint, QC3 is a discretionary ARPA-E opportunity using cooperative agreements (meaning ARPA-E typically expects active project engagement and milestone-based management). The activity category is Energy (CFDA 81.135). Eligibility is listed as unrestricted, which generally means a wide range of applicant types may apply, subject to the full rules in the NOFO. The posted award ceiling is $10,000,000, and ARPA-E anticipates making around 10 awards. The original closing date is 2024-11-21. ARPA-E emphasizes that it funds applied R&D (not basic research) and points applicants whose work is primarily basic science toward DOE Office of Science programs instead, while also noting that Office of Science user facilities remain available resources for researchers.

Operationally, the NOFO must be obtained through the ARPA-E eXCHANGE portal, and all application materials must be submitted through that system; ARPA-E states it will not review submissions delivered by other means. Applicants need to register on eXCHANGE, follow the eXCHANGE User Guide for submission mechanics, and direct technical portal issues to ExchangeHelp@hq.doe.gov with the NOFO name and number in the subject line. Program questions are funneled first to ARPA-E FAQs, then to ARPA-E-CO@hq.doe.gov if not addressed. For the definitive requirements (topic structure, required documents, cost share rules if any, milestones, and evaluation criteria), ARPA-E directs applicants to consult the full NOFO on https://arpa-e-foa.energy.gov, especially the eligibility and application instruction sections.

• The Advanced Research Projects Agency Energy in the energy sector is offering a public funding opportunity titled "Quantum Computing for Computational Chemistry (QC3)" and is now available to receive applicants.
• Interested and eligible applicants and submit their applications by referencing the CFDA number(s): 81.135.
• This funding opportunity was created on 2024-10-24.
• Applicants must submit their applications by 2024-11-21. (Agency may still review applications by suitable applicants for the remaining/unused allocated funding in 2026.)
• Each selected applicant is eligible to receive up to $10,000,000.00 in funding.
• The number of recipients for this funding is limited to 10 candidate(s).
• Eligible applicants include: Unrestricted.

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