QC3 SBIR STTR Full CP FA NOFO - Mod 01.pdf

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AR-311-10.24

FINANCIAL ASSISTANCE

NOTICE OF FUNDING OPPORTUNITY

ADVANCED RESEARCH PROJECTS AGENCY – ENERGY (ARPA-E)

U.S. DEPARTMENT OF ENERGY

QUANTUM COMPUTING FOR COMPUTATIONAL

CHEMISTRY SBIR/STTR (QC3 SBIR/STTR)

Announcement Type: Initial Announcement

Notice of Funding Opportunity No. DE-FOA-0003483 Assistance Listing Number 81.135

Mod. No. Date Description of Modifications*

01 12/23/2024 • Inserted certain deadlines, including the deadlines for submitting questions and Full Applications, see Cover Page and Required Documents Checklist.

• Updated guidance on submitting a Summary Slide, see Application Contents and Format.

• Updated guidance on submitting Business Assurance and Disclosure Forms, see Application Contents and Format.

• Added information regarding eXCHANGE login using Enhanced Identity Proofing, see Use of ARPA-E eXCHANGE.

• Added information to Technical Categories of Interest and Full Application Merit Review Criteria.

• Added information to Section III.C.3 Third Component: Budget Justification Workbook / SF-424A.

*All modifications to the Notice of Funding Opportunity (NOFO) are highlighted in yellow in the body of the NOFO.

NOFOs are posted on ARPA-E eXCHANGE (https://arpa-e-foa.energy.gov/), Grants.gov (http://www.grants.gov/), and FedConnect (https://www.fedconnect.net/FedConnect/). Any modifications to the NOFO are also posted to these websites. You can receive an e-mail when a modification is posted by registering with FedConnect as an interested party for this NOFO. It is recommended that you register as soon as possible after release of the NOFO to ensure that you receive timely notice of any modifications or other announcements.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://arpa-e-foa.energy.gov/ http://www.grants.gov/ https://www.fedconnect.net/FedConnect/

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TABLE OF CONTENTS

BASIC INFORMATION ......................................................................................................................................... - 5 -

I. FUNDING OPPORTUNITY DESCRIPTION ..................................................................................................... - 7 -

A. AGENCY OVERVIEW ........................................................................................................................................... - 7 - B. SBIR/STTR PROGRAM OVERVIEW ...................................................................................................................... - 9 - C. PROGRAM OVERVIEW ................................................................................................................................. - 10 - D. PROGRAM OBJECTIVES ................................................................................................................................ - 14 - E. TECHNICAL CATEGORIES OF INTEREST ................................................................................................................. - 15 - F. TECHNICAL PERFORMANCE TARGETS .................................................................................................................. - 17 - G. OTHER PROJECT REQUIREMENTS ................................................................................................................... - 19 - H. STATEMENT OF SUBSTANTIAL INVOLVEMENT ................................................................................................... - 20 - I. FUNDING RESTRICTIONS ................................................................................................................................... - 21 -

1. ALLOWABLE COSTS .................................................................................................................................... - 21 -

2. PRE-AWARD COSTS ................................................................................................................................... - 21 -

3. PATENT COSTS .......................................................................................................................................... - 21 -

4. CONSTRUCTION ......................................................................................................................................... - 22 -

5. FOREIGN TRAVEL ....................................................................................................................................... - 22 -

6. PERFORMANCE OF WORK IN THE UNITED STATES............................................................................................ - 22 -

7. PURCHASE OF NEW EQUIPMENT .................................................................................................................. - 22 -

8. TECHNOLOGY TRANSFER AND OUTREACH ...................................................................................................... - 22 -

9. LOBBYING ................................................................................................................................................ - 23 -

10. CONFERENCE SPENDING ............................................................................................................................. - 23 -

11. INDEPENDENT RESEARCH AND DEVELOPMENT COSTS....................................................................................... - 24 -

12. BUY AMERICA REQUIREMENT FOR PUBLIC INFRASTRUCTURE PROJECTS .............................................................. - 24 -

13. REQUIREMENT FOR FINANCIAL PERSONNEL .................................................................................................... - 25 -

14. PARTICIPANTS, COLLABORATING ORGANIZATIONS, AND CURRENT AND PENDING SUPPORT ................................... - 25 -

15. PAYMENT OF FEE OR PROFIT ....................................................................................................................... - 25 -

II. ELIGIBILITY INFORMATION ...................................................................................................................... - 27 -

A. ELIGIBLE APPLICANTS ....................................................................................................................................... - 27 -

1. SBIR ELIGIBILITY ....................................................................................................................................... - 27 -

2. STTR ELIGIBILITY ...................................................................................................................................... - 27 -

3. JOINT SBIR AND STTR ELIGIBILITY ............................................................................................................... - 27 -

B. ELIGIBLE SUBRECIPIENTS ................................................................................................................................... - 28 -

1. RESEARCH INSTITUTIONS ............................................................................................................................ - 28 -

2. OTHER PROJECT TEAM MEMBERS ................................................................................................................ - 28 -

3. FOREIGN ENTITIES ..................................................................................................................................... - 29 -

C. ELIGIBLE PRINCIPAL INVESTIGATORS ............................................................................................................... - 29 -

1. SBIR ....................................................................................................................................................... - 29 -

2. STTR ...................................................................................................................................................... - 29 -

D. FOREIGN PARTICIPATION ............................................................................................................................. - 30 -

1. FOREIGN NATIONAL PARTICIPATION FROM COUNTRIES OF CONCERN ................................................................. - 30 -

2. FOREIGN PARTICIPATION CONSIDERATIONS ................................................................................................... - 30 -

E. ELIGIBILITY OF PRIOR SBIR AND STTR AWARDEES: SBA BENCHMARKS ON PROGRESS TOWARDS COMMERCIALIZATION . - 30 - F. COMPLIANCE AND RESPONSIVENESS ................................................................................................................... - 32 -https://arpa-e.energy.gov/faqs mailto:ExchangeHelp@hq.doe.gov

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G. LIMITATION ON NUMBER OF SUBMISSIONS ..................................................................................................... - 32 - H. COST SHARING ........................................................................................................................................... - 32 -

III. APPLICATION CONTENTS AND FORMAT .............................................................................................. - 33 -

A. GENERAL APPLICATION CONTENT REQUIREMENTS ................................................................................................ - 33 -

1. MARKING OF CONFIDENTIAL INFORMATION ................................................................................................... - 33 -

2. EXPORT CONTROL INFORMATION ................................................................................................................. - 33 -

B. CONCEPT PAPERS ............................................................................................................................................ - 34 -

1. FIRST COMPONENT: CONCEPT PAPER............................................................................................................ - 34 -

2. SECOND COMPONENT: LETTER OF INTENT FOR QUANTUM HARDWARE ............................................................... - 34 -

3. THIRD COMPONENT: SUMMARY SLIDE .......................................................................................................... - 35 -

C. FULL APPLICATIONS .................................................................................................................................... - 35 -

1. FIRST COMPONENT: TECHNICAL VOLUME ...................................................................................................... - 35 -

2. SECOND COMPONENT: SF-424 ................................................................................................................... - 36 -

3. THIRD COMPONENT: BUDGET JUSTIFICATION WORKBOOK/SF-424A ................................................................ - 36 -

4. FOURTH COMPONENT: SUMMARY FOR PUBLIC RELEASE .................................................................................. - 37 -

5. FIFTH COMPONENT: SUMMARY SLIDE ........................................................................................................... - 37 -

6. SIXTH COMPONENT: BUSINESS ASSURANCES & DISCLOSURES FORM .................................................................. - 38 -

6. SEVENTH COMPONENT: SBIR.GOV COMPANY REGISTRATION ........................................................................... - 38 -

7. EIGHTH COMPONENT: ADDITIONAL OWNERSHIP CERTIFICATIONS ...................................................................... - 38 -

D. REPLIES TO REVIEWER COMMENTS ................................................................................................................ - 38 -

IV. SUBMISSION REQUIREMENTS AND DEADLINES ................................................................................... - 40 -

A. COMPLETION OF SBIR.GOV COMPANY REGISTRATION .......................................................................................... - 40 - B. UNIQUE ENTITY IDENTIFIER AND SAM REGISTRATION ........................................................................................... - 40 - C. USE OF ARPA-E EXCHANGE ...................................................................................................................... - 41 - D. REQUIRED DOCUMENTS CHECKLIST AND DEADLINES ......................................................................................... - 42 - E. COMPLIANCE .................................................................................................................................................. - 43 - F. INTERGOVERNMENTAL REVIEW ......................................................................................................................... - 43 -

V. APPLICATION REVIEW INFORMATION ..................................................................................................... - 44 -

A. RESPONSIVENESS ............................................................................................................................................ - 44 -

1. TECHNICAL RESPONSIVENESS REVIEW ........................................................................................................... - 44 -

2. SUBMISSIONS SPECIFICALLY NOT OF INTEREST ................................................................................................. - 44 -

B. REVIEW CRITERIA ............................................................................................................................................ - 45 -

1. CRITERIA FOR CONCEPT PAPERS ................................................................................................................... - 45 -

2. CRITERIA FOR FULL APPLICATIONS ................................................................................................................ - 46 -

3. CRITERIA FOR REPLIES TO REVIEWER COMMENTS ............................................................................................ - 47 -

C. PROGRAM POLICY FACTORS ......................................................................................................................... - 47 - D. REVIEW AND SELECTION PROCESS ................................................................................................................. - 48 -

1. CONCEPT PAPERS ...................................................................................................................................... - 48 -

2. FULL APPLICATIONS ................................................................................................................................... - 48 -

3. REPLY TO REVIEWER COMMENTS ................................................................................................................. - 48 -

4. PRE-SELECTION CLARIFICATIONS AND “DOWN-SELECT” PROCESS ...................................................................... - 49 -

5. SELECTION FOR AWARD NEGOTIATIONS ........................................................................................................ - 49 -

E. ARPA-E REVIEWERS ....................................................................................................................................... - 49 -https://arpa-e.energy.gov/faqs

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

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F. ARPA-E SUPPORT CONTRACTORS ..................................................................................................................... - 50 - G. RISK REVIEW.............................................................................................................................................. - 50 -

VI. AWARD NOTICES AND AWARD TYPES ................................................................................................. - 52 -

A. AWARD NOTICES ............................................................................................................................................ - 52 -

1. REJECTED SUBMISSIONS ............................................................................................................................. - 52 -

2. CONCEPT PAPER NOTIFICATIONS .................................................................................................................. - 52 -

3. FULL APPLICATION NOTIFICATIONS ............................................................................................................... - 52 -

B. PRE-AWARD COSTS ......................................................................................................................................... - 53 - C. RENEWAL AWARDS ..................................................................................................................................... - 54 - D. FUNDING AGREEMENTS ............................................................................................................................... - 54 -

VII. POST-AWARD REQUIREMENTS AND ADMINISTRATION ...................................................................... - 55 -

A. NATIONAL POLICY REQUIREMENTS .................................................................................................................... - 55 -

1. NATIONAL POLICY ASSURANCES ................................................................................................................... - 55 -

2. ENVIRONMENTAL IMPACT QUESTIONNAIRE ................................................................................................... - 55 -

B. ADMINISTRATIVE REQUIREMENTS ...................................................................................................................... - 56 -

1. INTELLECTUAL PROPERTY AND DATA MANAGEMENT PLANS ............................................................................. - 56 -

2. U.S. COMPETITIVENESS .............................................................................................................................. - 56 -

3. NONDISCLOSURE AND CONFIDENTIALITY AGREEMENTS REPRESENTATIONS .......................................................... - 58 -

4. INTERIM CONFLICT OF INTEREST POLICY FOR FINANCIAL ASSISTANCE .................................................................. - 59 -

5. COMPLIANCE AUDIT REQUIREMENT .............................................................................................................. - 59 -

6. RESEARCH SECURITY TRAINING REQUIREMENT ............................................................................................... - 59 -

C. REPORTING................................................................................................................................................ - 60 -

1. FRAUD, WASTE, AND ABUSE ....................................................................................................................... - 60 -

2. COMMERCIALIZATION PLAN AND SOFTWARE REPORTING ................................................................................. - 60 -

VIII. OTHER INFORMATION ......................................................................................................................... - 61 -

A. TITLE TO SUBJECT INVENTIONS .......................................................................................................................... - 61 - B. GOVERNMENT RIGHTS IN SUBJECT INVENTIONS.................................................................................................... - 61 -

1. GOVERNMENT USE LICENSE ........................................................................................................................ - 62 -

2. MARCH-IN RIGHTS .................................................................................................................................... - 62 -

C. RIGHTS IN TECHNICAL DATA ......................................................................................................................... - 62 - D. PROTECTED PERSONALLY IDENTIFIABLE INFORMATION ...................................................................................... - 63 -

IX. GLOSSARY ........................................................................................................................................... - 64 -

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BASIC INFORMATION

KEY DATES:

Notice of Funding Opportunity (NOFO) Issue Date: October 24, 2024 Deadline for Concept Paper Questions to ARPA-E-CO@hq.doe.gov: 5 PM ET, November 11, 2024 Submission Deadline for Concept Papers: 9:30 AM ET, November 21, 2024 Anticipated Timeframe for Encourage/Discourage Notifications: January 2025 Deadline for Full Application Questions to ARPA-E-CO@hq.doe.gov: 5 PM ET, January 27, 2025 Submission Deadline for Full Applications: 9:30 AM ET, February 6, 2025 Expected Reviewer Comment Release Date: 5 PM ET, February 19, 2025 Submission Deadline for Replies to Reviewer Comments: 5 PM ET, February 24, 2025 Anticipated Timeframe for Selection Notifications: May 2025 Anticipated Timeframe for Award: August 2025 Anticipated Period of Performance: August 2025 – August 2028

BASIC INFORMATION:

Total Amount to Be Awarded

Approximately $30 million, subject to the availability of appropriated funds to be shared between NOFOs DE-FOA-0003483 and DE-FOA-0003482.

Anticipated Number and Value of Awards

ARPA-E anticipates making approximately 5–10 awards between NOFOs DE-FOA- 0003483 and DE-FOA-0003482. ARPA-E may issue one, multiple, or no awards under this NOFO. The Federal share of awards under this NOFO may vary between $306,872 and $4,398,504.

Agency Contact Information

• Questions and answers (Q&As) about ARPA-E and this specific NOFO:

http://arpa-e.energy.gov/faq.

• Send other questions about the NOFO to: ARPA-E-CO@hq.doe.gov.

• Send questions about use of ARPA-E eXCHANGE to:

ExchangeHelp@hq.doe.gov.

Upon the issuance of a NOFO, only the Grants Officer via ARPA-E-CO@hq.doe.gov may communicate with Applicants. This “quiet period” remains in effect until ARPA-E’s public announcement of project selections. Emails sent to other email addresses will be disregarded.

The objective of the Quantum Computing for Computational Chemistry program (QC3) is to accelerate development of algorithms for quantum computers to advance energy applications of computational chemistry and materials science. Computer simulations of chemistry and materials have been driving the cutting edge of discovery for decades. Despite massive advancements in both computer hardware and algorithms, important classes of problems remain effectively impossible to solve with conventional (classical) computers. Quantum computers offer a fundamentally new form of computing that leverages the quantum nature of matter to solve certain problems exponentially faster than classical computers. Quantum computing hardware is advancing rapidly but has yet to reach the scale where it can outperform classical computers for problems of practical value. The QC3 program seeks to apply quantum computers to high-impact problems in energy by developing new algorithms and software that achieve a scalable quantum advantage on near-term quantum hardware.

Applicants to QC3 will identify a specific energy-relevant problem, develop quantum algorithms, https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov mailto:ARPA-E-CO@hq.doe.gov mailto:ARPA-E-CO@hq.doe.gov http://arpa-e.energy.gov/faq mailto:ARPA-E-CO@hq.doe.gov

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- 6 -and run them on real quantum hardware, with the goal of improving the speed, accuracy, or some other relevant parameter by 100 times compared with the classical state-of-the-art approach. The problems chosen will have the potential to result in a cumulative energy impact of 1 quadrillion British thermal units, or a reduction of roughly 1 gigaton of carbon dioxide equivalent emissions from energy-related activities.

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

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I. FUNDING OPPORTUNITY DESCRIPTION

A. AGENCY OVERVIEW

The Advanced Research Projects Agency – Energy (ARPA-E), an organization within the Department of Energy (DOE), is chartered by Congress in the America COMPETES Act of 2007 (P.L. 110-69), as amended by the America COMPETES Reauthorization Act of 2010 (P.L. 111- 358), as further amended by the Energy Act of 2020 (P.L. 116-260):

“(A) to enhance the economic and energy security of the United States through the development of energy technologies that—

(i) reduce imports of energy from foreign sources;

(ii) reduce energy-related emissions, including greenhouse gases;

(iii) improve the energy efficiency of all economic sectors;

(iv) provide transformative solutions to improve the management, clean-up, and disposal of radioactive waste and spent nuclear fuel; and

(v) improve the resilience, reliability, and security of infrastructure to produce, deliver, and store energy; and

(B) to ensure that the United States maintains a technological lead in developing and deploying advanced energy technologies.”

ARPA-E issues this Notice of Funding Opportunity (NOFO) under its authorizing statute codified at 42 U.S.C. § 16538. The NOFO and any cooperative agreements or grants made under this NOFO are subject to 2 C.F.R. Part 200 as supplemented by 2 C.F.R. Part 910.

ARPA-E funds research on, and the development of, transformative science and technology solutions to address the energy and environmental missions of the Department. The agency focuses on technologies that can be meaningfully advanced with a modest investment over a defined period of time in order to catalyze the translation from scientific discovery to early-stage technology. For the latest news and information about ARPA-E, its programs and the research projects currently supported, see: http://arpa-e.energy.gov/.

ARPA-E funds transformational research. Existing energy technologies generally progress on established “learning curves” where refinements to a technology and the economies of scale that accrue as manufacturing and distribution develop drive improvements to the cost/performance metric in a gradual fashion. This continual improvement of a technology is important to its increased commercial deployment and is appropriately the focus of the private sector or the applied technology offices within DOE. In contrast, ARPA-E supports transformative research that has the potential to create fundamentally new learning curves.

ARPA-E technology projects typically start with cost/performance estimates well above the level of an incumbent technology. Given the high risk inherent in these projects, many will fail to progress, but some may succeed in generating a new learning curve with a projected cost/performance metric that is significantly better than that of the incumbent technology.

ARPA-E will provide support at the highest funding level only for submissions with significant https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov http://arpa-e.energy.gov/

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- 8 -technology risk, aggressive timetables, and careful management and mitigation of the associated risks.

ARPA-E funds technology with the potential to be disruptive in the marketplace. The mere creation of a new learning curve does not ensure market penetration. Rather, the ultimate value of a technology is determined by the marketplace, and impactful technologies ultimately become disruptive – that is, they are widely adopted and displace existing technologies from the marketplace or create entirely new markets. ARPA-E understands that definitive proof of market disruption takes time, particularly for energy technologies. Therefore, ARPA-E funds the development of technologies that, if technically successful, have clear disruptive potential, e.g., by demonstrating capability for manufacturing at competitive cost and deployment at scale.

ARPA-E funds applied research and development (R&D). The Office of Management and Budget defines “applied research” as an “original investigation undertaken in order to acquire new knowledge…directed primarily towards a specific practical aim or objective” and defines “experimental development” as “creative and systematic work, drawing on knowledge gained from research and practical experience, which is directed at producing new products or processes or improving existing products or processes.”0F

1 Applicants interested in receiving financial assistance for basic research (defined by the Office of Management and Budget as “experimental or theoretical work undertaken primarily to acquire new knowledge of the underlying foundations of phenomena and observable facts”)1 should contact the DOE’s Office of Science (http://science.energy.gov/). Office of Science national scientific user facilities (http://science.energy.gov/user-facilities/) are open to all researchers, including ARPA-E Applicants and awardees. These facilities provide advanced tools of modern science including accelerators, colliders, supercomputers, light sources and neutron sources, as well as facilities for studying the nanoworld, the environment, and the atmosphere. Projects focused on early-stage R&D for the improvement of technology along defined roadmaps may be more appropriate for support through the DOE applied energy offices including: the Office of Energy Efficiency and Renewable Energy (http://www.eere.energy.gov/), the Office of Fossil Energy and Carbon Management (https://www.energy.gov/fecm/office-fossil-energy-and-carbon-management), the Office of Nuclear Energy (http://www.energy.gov/ne/office-nuclear-energy), and the Office of Electricity (https://www.energy.gov/oe/office-electricity).

ARPA-E encourages submissions stemming from ideas that still require proof-of-concept R&D efforts as well as those for which some proof-of-concept demonstration already exists.

Submissions can propose a project with the end deliverable being an extremely creative, but partial solution.

1 OMB Circular A-11 (https://www.whitehouse.gov/wp-content/uploads/2018/06/a11_web_toc.pdf), Section 84,

pg. 3.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov http://science.energy.gov/ http://science.energy.gov/user-facilities/ http://www.eere.energy.gov/ https://www.energy.gov/fecm/office-fossil-energy-and-carbon-management https://www.energy.gov/fecm/office-fossil-energy-and-carbon-management http://www.energy.gov/ne/office-nuclear-energy https://www.energy.gov/oe/office-electricity

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B. SBIR/STTR PROGRAM OVERVIEW

The Small Business Innovation Research (SBIR) and Small Business Technology Transfer (STTR) programs are Government-wide programs authorized under Section 9 of the Small Business Act (15 U.S.C. § 638). The objectives of the SBIR program are to (1) stimulate technological innovation in the private sector, (2) strengthen the role of Small Business Concerns in meeting Federal R&D needs, (3) increase private sector commercialization of innovations derived from Federal R&D activities, (4) foster and encourage participation by socially and economically disadvantaged and women-owned Small Business Concerns, and (5) improve the return on investment from Federally funded research and economic benefits to the Nation. The objective of the STTR program is to stimulate cooperative partnerships of ideas and technologies between Small Business Concerns and partnering Research Institutions through Federally funded R&D activities.1F

ARPA-E administers a joint SBIR/STTR program in accordance with the Small Business Act and the SBIR and STTR Policy Directive issued by the U.S. Small Business Administration (SBA).2F

ARPA-E provides SBIR/STTR funding in three phases (Phase I, Phase II, and Phase IIS).

Applicants must apply for a Combined Phase I/II Award or a Combined Phase I/II/IIS Award.

Combined Phase I/II and I/II/IIS Awards are intended to develop transformational technologies with disruptive commercial potential. Such commercial potential may be evidenced by (1) the likelihood of follow-on funding by private or non-SBIR/STTR sources if the project is successful, or (2) the Small Business Concern's record of successfully commercializing technologies developed under prior SBIR/STTR awards. Phase IIS awards are a “sequential” (i.e., additional) Phase II award, intended to allow the continued development of promising energy technologies. Combined Phase I/II/IIS awards may be funded up to $4,398,504. Funding amounts will be consistent with the Phase I and Phase II limits posted on SBIR.gov website.3F

ARPA-E reserves the right to select all or part of a proposed project (i.e., only Phase I, or only Phase I and Phase II). In the event that ARPA-E selects Phase I only or Phase I/II only, then the maximum award amount for a Phase I award is $306,872 and the maximum amount for a Phase I/II award is $2,352,688.

2 Research Institutions include FFRDCs, nonprofit educational institutions, and other nonprofit research organizations owned and operated exclusively for scientific purposes. Eligible Research Institutions must maintain a place of business in the United States, operate primarily in the United States, or make a significant contribution to the U.S. economy through the payment of taxes or use of American products, materials, or labor.

3 See 88 Fed. Reg. 19704 (May 3, 2023) or SBIR.gov file at SBIR and STTR Policy Directive - May 2023.

4 For current SBIR and STTR Phase I and Phase II funding amounts, see https://legacy.www.sbir.gov/about. Phase IIS funding amounts are equal to Phase II funding amounts for both SBIR and STTR awards.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://www.sbir.gov/sites/default/files/2024-07/SBA%20SBIR_STTR_POLICY_DIRECTIVE_May2023.pdf https://legacy.www.sbir.gov/about

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C. PROGRAM OVERVIEW

The Quantum Computing for Computational Chemistry program (QC3) aims to harness the transformative power of quantum computing to accelerate energy innovation. Computation plays an essential role in modern R&D, but classical computers struggle to simulate quantum systems with the speed, scale, and accuracy necessary to advance many commercial energy applications. This program will support the R&D of scalable, generalizable quantum computing approaches to computational chemistry and materials science. These approaches will be exponentially faster than the classical computing state-of-the-art (SoA), improving speed, accuracy, or problem size by 100 times (100x). This could result in a cumulative energy impact of 1 quadrillion British thermal units (1 quad), which is equal to a reduction of roughly 1 gigaton of carbon dioxide equivalent (CO2e) emissions from energy-related activities.

The development of electronic digital computers sparked revolutionary advances in science.

Not only did computers accelerate hand calculations, but they also created entirely new modes of computation from the Monte Carlo methods developed at Los Alamos National Lab, to computational chemistry simulations, to artificial intelligence.

Despite the power of classical (i.e., nonquantum) computational methods, many important problems—especially in chemistry and materials science—remain frustratingly out of reach.

The first quantum revolution resulted in the fundamental laws that determine the behavior of atoms and molecules, but exact solutions of these laws are staggeringly difficult to calculate. As R. B. Laughlin and David Pines wrote, “[the Schrödinger Equation] cannot be solved accurately when the number of particles exceeds about 10. No [classical] computer existing, or that will ever exist, can break this barrier because it is a catastrophe of dimension.”4F

The computational cost of exact solutions grows exponentially with the number of particles. It is precisely this difficulty that led Richard Feynman to first propose the idea of a quantum computer: If nature is fundamentally quantum, our simulations of nature should be quantum as well.5F

The QC3 program focuses on developing and applying quantum algorithms in key energy research areas where classical methods are insufficient. This includes the development of quantum chemistry algorithms, their translation into quantum circuits or analog programs, and rigorous validation against classical benchmarks and experiments. The goal is to validate these algorithms on a quantum computer with approximately 100 logical qubits to show scalability and practical advantages over classical computation for energy applications.6F

5 R.B. Laughlin and David Pines, “The Theory of Everything,” Proceedings of the National Academy of Sciences 91,

no. 1 (2001): 28–31, doi.org/10.1073/pnas.97.1.28.

6 Richard Feynman, The Quotable Feynman (Princeton University Press, 2015), 76.

7 This program defines a logical qubit as a virtual qubit composed of many physical qubits in combination with an error correction scheme to produce an error rate lower than that of the underlying physical qubits.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov https://doi.org/10.1073/pnas.97.1.28

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- 11 -

Limitations of Classical Computational Chemistry Simulations

Classical simulations generally fall into two categories: exact or scalable. Exact methods capture the complete quantum physics of nature. These methods are accurate, but their computational complexity grows exponentially with system size, giving rise to the so-called "catastrophe of dimension" (Figure 1).6

Several families of scalable methods, such as quantum Monte Carlo and Density Functional Theory (DFT) have enabled scientists to make significant strides in understanding chemical behavior and material characteristics. The scalability comes at the expense of uncontrolled approximations or limitations on types of systems that can be studied. DFT, for instance, is a powerful method that can simulate hundreds or even thousands of atoms, but the exact functional encoding electron-electron correlations is unknown. There are many materials for which DFT is simply not able to produce accurate results. Scalable classical methods are especially limited with regard to simulations of dynamics and simulations of materials with strongly correlated electrons.7F

Classical methods remain powerful tools, but they are fundamentally limited, regardless of future advances in classical computing hardware. These limitations affect a wide range of problems with important energy applications central to ARPA-E’s mission, including heterogeneous catalysis, photoexcitation, and high-temperature superconductivity.

Potential of Quantum Computing

Figure 1. Qualitative comparison of the computational cost of simulating a quantum system with a classical computer vs. a quantum computer.

Quantum computing presents a promising solution to these challenges by operating within an inherently quantum mechanical framework. Quantum algorithms offer the potential for massive improvements in performance over classical methods, providing both greater accuracy and scalability (Figure 1). In contrast to the “catastrophe of dimension” suffered by classical

8 Philipp Schleich et al., "Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer," [preprint] arXiv:2401.09268 (2024), arxiv.org/abs/2401.09268 https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov https://arxiv.org/abs/2401.09268

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 12 -computers, the cost of simulating a quantum system on a quantum computer is often polynomial in problem size (Table 1).

Table 1. Quantum algorithms are highly scalable compared to the exponential or high-degree polynomial scaling of classical methods.

Task Scaling of logical qubits (𝑵𝑵𝒒𝒒) Gate scaling Ground state energy estimation for a molecule (Ru-CO2 complexes)8F

Linear in number of orbitals (𝑁𝑁𝑜𝑜) Toffoli gates ~𝑁𝑁𝑜𝑜3.5

Ground state energy estimation for a material (Hubbard Model)9F

Linear in number of sites (𝑁𝑁𝑠𝑠) Constant gate depth

First-quantized, grid-based time evolution5

For 𝑁𝑁𝑝𝑝 number of particles, 𝑁𝑁𝑞𝑞~𝑁𝑁𝑝𝑝 log𝑁𝑁𝑝𝑝

Linear in simulation time

A combination of developments in hardware and error correction algorithms has recently led to the first logical qubits, a critical step on the path to achieving fault-tolerant quantum computing.10F

11 In the past year, multiple quantum hardware vendors have announced roadmaps to quantum computers with more than 100 logical qubits by 2030.11F

12 These devices have the potential to unlock the first transformative energy applications of quantum computers, but the potential may not be realized without focused development of quantum algorithms for energy applications.12F

Optimizing the Full Quantum Computational Stack

A key part of QC3 will be optimizing the entire computational stack, which encompasses all software and hardware layers involved in quantum computing (see Figure 2 in Section I.D).

Optimizing through the stack includes:

1. Applications: Identifying a problem important in the energy sector;

2. Algorithms/Software: Refining quantum algorithms and workflows, co-optimized with quantum error correction; and

3. Hardware: Optimizing for specific hardware.

Finally, all recipients must run their solution on real quantum hardware. The QC3 program strives to push forward ARPA-E’s mission by advancing, optimizing, and co-designing each of these interconnected levels in the context of some of the most urgent challenges in energy.

9 Vera von Burg et al., "Quantum computing enhanced computational catalysis," Physical Review Research 3, no. 3 (2021): 033055, doi.org/10.1103/PhysRevResearch.3.033055 10 Earl T. Campbell, "Early fault-tolerant simulations of the Hubbard model," Quantum Science and Technology 7,

no. 1 (2021): 015007, doi.org/10.1088/2058-9565/ac3110 11 ‘Fault tolerant’ here means quantum computers capable of suppressing error to arbitrarily low levels and performing long error-free calculations.

12 Jean-Francois Bobier et al., “The Long-Term Forecast for Quantum Computing Still Looks Bright,” (Boston Consulting Group, 2024). bcg.com/publications/2024/long-term-forecast-for-quantum-computing-still-looks-bright 13 Yash Sherry and Neil C. Thompson, “How Fast Do Algorithms Improve? [Point of View],” Proceedings of the IEEE 109, no. 11 (2021): 1768, doi.org/10.1109/JPROC.2021.3107219 https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://doi.org/10.1103/PhysRevResearch.3.033055 https://doi.org/10.1088/2058-9565/ac3110 https://www.bcg.com/publications/2024/long-term-forecast-for-quantum-computing-still-looks-bright https://doi.org/10.1109/JPROC.2021.3107219

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

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Illustrative Application Areas

The following use cases represent illustrative examples of key opportunity spaces where quantum computing can significantly advance ARPA-E’s mission. While these areas are highlighted as examples, applicants are also encouraged to propose other innovative applications of quantum computing that align with the program's overarching goals.

• Catalysts: Catalysts are central to various industrial processes, including chemical synthesis, fuel production, and emissions reduction. By improving the understanding of reaction mechanisms and networks, new catalysts can be designed that will require less energy and produce fewer emissions.9, 13F

14, 14F

15 In addition, there is a great opportunity to discover and design new catalytically active surfaces while reducing the experimental validation parameter space.

• X-ray absorption spectroscopy (XAS) for materials diagnostics: XAS can reveal details of atomic structure deep inside materials. This can lead to a better understanding of phenomena like lithiation states in battery degradation and oxidation states in fuels for advanced nuclear reactors.15F

16, 16F

17, 17F

18 However, classical computers struggle to generate accurate spectra for comparison to experimental data. Quantum algorithms for the analysis of XAS would enable rapid progress in the development of new energy materials.16

• Superconductors: Understanding and optimizing the properties of superconductors through quantum simulation could lead to the discovery of materials with higher critical superconductor temperatures.10 Advances in this area could revolutionize transmission, making the power grid more efficient and significantly reducing overall energy consumption.

• Battery Chemistry: Quantum computing can model the complex chemical interactions in battery materials more accurately, leading to the design of batteries with longer lifespans and higher energy densities.18F

19 Quantum simulations could also accelerate the development of next-generation batteries, such as solid-state batteries, which promise to outperform current lithium-ion technology and contribute to the decarbonization of the transportation and energy sectors.

14 Nicole Bellonzi et al., "Feasibility of accelerating homogeneous catalyst discovery with fault-tolerant quantum computers," [preprint] arXiv:2406.06335 (2024) https://arxiv.org/abs/2406.06335 15 Aleksei V. Ivanov et al., "Quantum computation for periodic solids in second quantization," Physical Review Research 5, no. 1 (2023): 013200, doi.org/10.1103/PhysRevResearch.5.013200 16 Stepan Fomichev et al., “Simulating x-ray absorption spectroscopy of battery materials on a quantum computer,” [preprint] arXiv:2405.11015 (2024) arxiv.org/abs/2405.11015 17 David L. Clark, “SSRL Studies Aid Environmental Cleanup at Rocky Flats,” SLAC. Los Alamos National Laboratory, May 29, 2002. www-ssrl.slac.stanford.edu/research/highlights_archive/rockyflats.html 18 Stephen K. Wilke, et al. "Plutonium oxide melt structure and covalency." Nature Materials (2024): 1–6.

19 Isaac H. Kim et al., "Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules," Physical Review Research 4, no. 2 (2022): 023019, doi.org/10.1103/PhysRevResearch.4.023019 https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://arxiv.org/abs/2406.06335 https://doi.org/10.1103/PhysRevResearch.5.013200 https://arxiv.org/abs/2405.11015 https://www-ssrl.slac.stanford.edu/research/highlights_archive/rockyflats.html https://doi.org/10.1103/PhysRevResearch.4.023019

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

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• Earth-abundant magnetic materials: Strong magnets made of rare-earth elements are essential for efficiently transforming between electrical and mechanical energy in applications ranging from wind turbines to electric motors.19F

20 However, these materials are heavy, expensive, and vulnerable to supply chain risks. Quantum computers could help design new permanent magnets made of earth-abundant materials.

D. PROGRAM OBJECTIVES

The QC3 program aims to support the R&D of scalable quantum algorithms for chemistry and materials simulations for energy applications. The performance period will culminate in quantum simulations running on available quantum hardware showing dramatic (100x) improvement in speed or accuracy compared to the classical SoA, and a clear path to transformative impact on the energy application area of the simulation.