DE-FOA-0003176.pdf

DEPARTMENT OF ENERGY (DOE)

OFFICE OF SCIENCE (SC)

EARLY CAREER RESEARCH PROGRAM (ECRP)

FUNDING OPPORTUNITY ANNOUNCEMENT (FOA) NUMBER:

DE-FOA-0003176

FOA TYPE: INITIAL

CFDA NUMBER: 81.049

FOA Issue Date: December 15, 2023 Submission Deadline for Pre-Applications: January 30, 2024 at 5:00 PM Eastern Time

A Pre-Application is required Pre-Applications must be submitted by an authorized institutional representative.

Pre-Application Response Date: March 14, 2024 at 11:59 PM Eastern Time Submission Deadline for Applications: April 25, 2024 at 11:59 PM Eastern Time

Table of Contents

SECTION I – FUNDING OPPORTUNITY DESCRIPTION

SECTION II – AWARD INFORMATION

II.A. TYPE OF AWARD INSTRUMENT

II.B. ESTIMATED FUNDING

II.C. MAXIMUM AND MINIMUM AWARD SIZE

II.D. EXPECTED NUMBER OF AWARDS

II.E. ANTICIPATED AWARD SIZE

II.F. PERIOD OF PERFORMANCE

II.G. TYPE OF APPLICATION

SECTION III – ELIGIBILITY INFORMATION

III.A. ELIGIBLE APPLICANTS

III.B. COST SHARING

III.C. ELIGIBLE INDIVIDUALS

III.D. LIMITATIONS ON SUBMISSIONS

SECTION IV – APPLICATION AND SUBMISSION INFORMATION

IV.A. ADDRESS TO REQUEST APPLICATION PACKAGE

IV.B. LETTER OF INTENT (LOI) AND PRE-APPLICATION

IV.C. GRANTS.GOV APPLICATION SUBMISSION AND RECEIPT PROCEDURES

IV.D. CONTENT AND APPLICATION FORMS

IV.E. SUBMISSIONS FROM SUCCESSFUL APPLICANTS

IV.F. SUBMISSION DATES AND TIMES

SECTION V - APPLICATION REVIEW INFORMATION

V.A. CRITERIA

V.B. REVIEW AND SELECTION PROCESS

V.C. ANTICIPATED NOTICE OF SELECTION AND AWARD DATES

SECTION VI – AWARD ADMINISTRATION INFORMATION

VI.A. AWARD NOTICES

VI.B. ADMINISTRATIVE AND NATIONAL POLICY REQUIREMENTS

VI.C. REPORTING

VI.D. REPORTING OF MATTERS RELATED TO RECIPIENT INTEGRITY AND

PERFORMANCE (DECEMBER 2015)

VI.E. INTERIM CONFLICT OF INTEREST POLICY FOR FINANCIAL ASSISTANCE...95

SECTION VII - QUESTIONS/AGENCY CONTACTS

VII.A. QUESTIONS

VII.B. AGENCY CONTACTS

SECTION VIII – SUPPLEMENTARY MATERIAL

VIII.A. HOW-TO GUIDES

VIII.B. ADMINISTRATIVE AND NATIONAL POLICY REQUIREMENTS

VIII.C. REFERENCE MATERIAL

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UPDATES AND REMINDERS

RECOMMENDATION

The Department of Energy (DOE) Office of Science (SC) encourages you to register in all systems as soon as possible. You are also encouraged to submit letters of intent (LOIs), pre-applications, and applications well before the deadline.

INFORMATIONAL WEBINAR

SC plans to hold an informational webinar about this FOA during the week of January 8, 2024.

Registration instructions and other details will be posted at https://science.osti.gov/early-career and at https://science.osti.gov/grants/FOAs/Open.

PROMOTING INCLUSIVE AND EQUITABLE RESEARCH (PIER) PLAN

All new and renewal applications must provide a Promoting Inclusive and Equitable Research (PIER) Plan as an appendix to the project narrative. Please read the instructions in Section IV and the associated review criteria in Section V.

INTERAGENCY FORMATS FOR CURRENT AND PENDING SUPPORT AND BIOGRAPHICAL SKETCHES

Interagency common instructions for preparing current and pending support and biographical sketches are being developed. The Science Experts Network Curriculum Vitae (SciENcv) system at https://www.ncbi.nlm.nih.gov/sciencv/ will be updated to support the forthcoming common instructions and formats. The fillable PDFs provided by the National Science Foundation at https://nsf.gov/bfa/dias/policy/nsfapprovedformats/ are no longer available. When interagency common formats and instructions are promulgated, their use will be required. SC strongly encourages all researchers to use the online SciENcv system to ensure that their documents are prepared in the appropriate format with the least inconvenience.

INDIVIDUALS WHO SHOULD NOT SERVE AS MERIT REVIEWERS

Follow the updated instructions in Section VIII and consider the use of the Collaborator Template available at https://science.osti.gov/grants/Policy-and-Guidance/Agreement-Forms. Do not include this list as part of the biographical sketch.

LIVING WAGES

SC is committed to ensuring that students, trainees, and postdoctoral fellows are paid a fair and equitable wage sufficient to allow a reasonable standard of living. Applicant institutions are strongly encouraged to examine their institutional pay scales to ensure that all personnel earn a living wage. The provision of fellowships, traineeships, stipends, honoraria, subsistence allowances, and other similar payments may be allowable expenses on SC financial assistance awards, per 2 CFR 200.430, § 200.431, and § 200.466. For graduate students, SC considers a reasonable living wage to be an annual income of $45,000, excluding benefits.

https://science.osti.gov/early-career https://science.osti.gov/grants/FOAs/Open https://www.ncbi.nlm.nih.gov/sciencv/ https://nsf.gov/bfa/dias/policy/nsfapprovedformats/biosketch.pdf https://science.osti.gov/grants/Policy-and-Guidance/Agreement-Forms ii

SC STATEMENT OF COMMITMENT

The DOE SC is fully and unconditionally committed to fostering safe, diverse, equitable, and inclusive work, research, and funding environments that value mutual respect and personal integrity. SC is committed to advancing belonging, accessibility, justice, equity, diversity, and inclusion across the portfolio of activities we sponsor. SC’s effective stewardship and promotion of safe, accessible, diverse, and inclusive workplaces that value and celebrate the diversity of people, ideas, cultures, and educational backgrounds across the country and that foster a sense of belonging in our scientific community is foundational to delivering on our mission. We are committed to promoting people from all backgrounds, including individuals and communities that were historically underrepresented and minoritized in science, technology, engineering, and math (STEM) fields and the activities we sponsor in recognition of our responsibility to serve the public. We also recognize that harnessing a broad range of views, expertise, and experiences drives scientific and technological innovation and enables the SC community to push the frontiers of scientific knowledge for U.S. prosperity and security. Discrimination and harassment undermine SC’s ability to achieve its mission by reducing productivity, discouraging, or inhibiting talent retention and career advancement, and weakening the integrity of the SC enterprise overall. SC does not tolerate discrimination or harassment of any kind, including sexual or non-sexual harassment, bullying, intimidation, violence, threats of violence, retaliation, or other disruptive behavior at institutions receiving SC funding or other locations where activities funded by SC are carried out. All applicants and collaborators should familiarize themselves with the SC Statement of Commitment available at https://science.osti.gov/SW- DEI/SC-Statement-of-Commitment.

UPDATING YOUR PORTFOLIO ANALYSIS AND MANAGEMENT SYSTEM (PAMS) PROFILE

All applicants are encouraged to update their profiles in the PAMS website at https://pamspublic.science.energy.gov regularly, at least annually, to ensure SC has your most up to date information. The PAMS profile now requires that individuals provide responses to the demographic related fields. SC strongly encourages personnel at applicant and recipient institutions, including Principal Investigators (PIs), Co-PIs, and other Key Personnel, to provide their demographic information. By providing your demographic information, you are assisting with SC’s continued commitment to advancing diversity, equity, and inclusion in its business practices. Alternatively, for information you wish not to disclose, please select, “Do not wish to provide.” Your individual demographic information will not be shared with peer reviewers and the information in your PAMS profile is protected by the requirements established in the Federal Privacy Act of 1974. Aggregate, anonymized demographic information may be shared with confidential review committees who are charged to evaluate the quality and efficacy of SC’s business practices. For example, summary statistics of all applicants to or award selections from a particular SC FOA may be reviewed by a Committee of Visitors.

PORTABLE DOCUMENT FORMAT (PDF) GENERATION

The project narrative in an application must be one single machine-readable PDF file that contains the DOE Title Page, project narrative, all required appendices, and other attachments.

This single PDF file may not be scanned from a printed document and must be attached in Field https://science.osti.gov/SW-DEI/SC-Statement-of-Commitment https://science.osti.gov/SW-DEI/SC-Statement-of-Commitment https://pamspublic.science.energy.gov/ iii

8 on the Grants.gov form. This must be a plain PDF file consisting of text, numbers, and images without editable fields, signatures, passwords, redactions, or other advanced features available in some PDF-compatible software. The project narrative will be read by SC staff using the full version of Adobe Acrobat: Please ensure that the narrative is readable in Acrobat. If combining multiple files into one research narrative, ensure that a PDF portfolio or binder is not created. If creating PDF files using any software other than Adobe Acrobat, please use a “Print to PDF” or equivalent process to ensure that all content is visible in the project narrative. Once a project narrative has been assembled, please submit the combined project narrative file through a “Print to PDF” or equivalent process to ensure that all content is visible in one PDF file that can be viewed in Adobe Acrobat. Review your submission to ensure that blank pages are not present.

iv

Checklist for Avoiding Common Errors:

Item Issue Applications Submitted in Grants.gov. Do not submit applications in PAMS or FedConnect.

Grants.gov Submission Ensure that applications are submitted under the correct Opportunity Number.

Standard Form (SF)-424 Research and Related (R&R):

- Attach nothing to field 20

- Attach nothing to field 21

SF-424 Research and Related Other Project Information form:

- Attach the abstract to field 7

- Attach the project narrative, with all appendices, to field 8

- Attach nothing to field 9

- Attach nothing to field 10

- Attach nothing to field 11

- Attach the list of individuals who should not serve as merit reviewers (Collaborator Template) to field 12

- Do not attach other files to field 12

- NOTE: Files attached to field 12 will not be shared with merit reviewers.

Pre-Applications

- Submit your pre-application in PAMS.

- Do not submit your pre-application in Grants.gov.

- Do not attach your pre-application to the SF- 424 Research and Related (R&R) form.

- Follow the instructions in Section IV for the preparation of a pre-application.

Page Limits Strictly followed throughout application, including particular attention to:

- Project narrative and appendices

- Biographical sketches

- Data Management Plans (DMPs)

- Promoting Inclusive and Equitable

Research (PIER) Plan

- Letter(s) of Collaboration or Access, if any Personally Identifiable Information None present in the application v

Item Issue Project Narrative Composed of one PDF file including all appendices (bibliography, facilities, equipment, DMP, PIER)

Project Summary / Abstract Name of PI, PI’s institutional affiliation(s), Co-Investigator(s), Co-Investigator’s institutional affiliation(s)

DOE Title Page Follow instructions closely Budget Use current negotiated indirect cost and fringe benefit rates Budget Justification (attached to budget) Justify all requested costs Biographical Sketches Follow page limits strictly and do not include list of collaborators. Attach the biographical sketch to the Senior/Key Person Profile (Expanded) Form.

Current and Pending Support Ensure complete listing of all activities, regardless of source of funding. Attach the current and pending support to the Senior/Key Person Profile (Expanded) Form.

List of Individuals who Should not Serve as Merit Reviews

Attach to field 12 of the SF-424 Research and Related Other Project Information form.

Data Management Plans (DMP) - If referring to an experiment’s DMP, describe the relationship to the proposed research.

- Include a DMP even if no experimental data is expected.

Promoting Inclusive and Equitable Research (PIER) Plan

PIER Plans are required for new and renewal applications.

Institutions capable of being funded through the DOE Field Work System

If National Laboratories and/or DOE sites are permitted to submit under this FOA:

- Do not create new institutions in the

PAMS website.

- Submit applications in Grants.gov using the name of the laboratory or site in Field 5 of the SF-424(R&R) application form, not the contractor operating the laboratory or site.

Submissions under this FOA will be evaluated for technical merit, but any resulting funding, work, or awards will be made under the laboratory or site’s contract with DOE. No separate financial assistance awards will be made. No administrative provisions of this FOA will apply to the laboratory or any laboratory subcontractor.

Section I – FUNDING OPPORTUNITY DESCRIPTION

GENERAL INQUIRIES ABOUT THIS FOA SHOULD BE DIRECTED TO:

Technical/Scientific Program Contact:

Questions regarding the specific program areas/technical requirements can be directed to the program managers/technical contacts listed for each program within the FOA.

Administrative Contact (questions about budgets and eligibility):

Questions about program rules should be sent to SC.Early@science.doe.gov

STATUTORY AUTHORITY

Section 646 of Public Law 95-91, U.S. Department of Energy Organization Act Section 901, et seq. of Public Law 109-58, Energy Policy Act of 2005

APPLICABLE REGULATIONS

Uniform Administrative Requirements, Cost Principles, and Audit Requirements for Federal Awards, codified at 2 CFR 200 U.S. Department of Energy Financial Assistance Rules, codified at 2 CFR 910 U.S. Department of Energy, Office of Science Financial Assistance Program Rule, codified at 10

CFR 605

SUMMARY

DOE SC hereby invites applications for support under the ECRP in the following program areas:

Advanced Scientific Computing Research (ASCR); Basic Energy Sciences (BES); Biological and Environmental Research (BER); Fusion Energy Sciences (FES); High Energy Physics (HEP); Nuclear Physics (NP); Isotope Research and Development (R&D) and Production (DOE IP); and Accelerator R&D and Production (ARDAP). The purpose of this program is to support the development of individual research programs of outstanding scientists early in their careers and to stimulate research careers in the areas supported by SC.

SC’s mission is to deliver the scientific discoveries and major scientific tools to transform our understanding of nature and advance the energy, economic, and national security of the United States. SC is the Nation’s largest Federal sponsor of basic research in the physical sciences and the lead Federal agency supporting fundamental scientific research for our Nation’s energy future.

SC accomplishes its mission and advances national goals by supporting:

• The frontiers of science—exploring nature’s mysteries from the study of fundamental subatomic particles, atoms, and molecules that are the building blocks of the materials of our universe and everything in it to the DNA, proteins, and cells that are the building blocks of mailto:SC.Early@science.doe.gov life. Each of the programs in SC supports research probing the most fundamental disciplinary questions.

• The 21st Century tools of science—providing the nation’s researchers with 28 state-of- the-art national scientific user facilities - the most advanced tools of modern science - propelling the U.S. to the forefront of science, technology development, and deployment through innovation.

• Science for energy and the environment―paving the knowledge foundation to spur discoveries and innovations for advancing the Department’s mission in energy and environment. SC supports a wide range of funding modalities from single principal investigators to large team-based activities to engage in fundamental research on energy production, conversion, storage, transmission, and use, and on our understanding of the earth systems.

RESEARCH OPPORTUNITIES

ECRP opportunities exist in the following SC research programs. Additional details about each program, websites, and technical points of contacts are provided in the materials that follow.

Advanced Scientific Computing Research (ASCR)

Extreme-Scale Algorithms for Scientific Computing Multiscale Mathematics for the Modeling and Simulation of Complex Systems Systems Data Management, Visualization, and Analytics Quantum Computing Emerging Computing Technologies

Basic Energy Sciences (BES) Materials Chemistry Biomolecular Materials Synthesis and Processing Science Experimental Condensed Matter Physics Theoretical Condensed Matter Physics Physical Behavior of Materials Mechanical Behavior and Radiation Effects Quantum Information Science in Materials Sciences and Engineering (QIS-MSE) X-ray Scattering Neutron Scattering Electron and Scanning Probe Microscopies Atomic, Molecular, and Optical Sciences (AMOS) Gas Phase Chemical Physics (GPCP) Computational and Theoretical Chemistry Condensed Phase and Interfacial Molecular Science (CPIMS) Quantum Information Science Research in Chemical Sciences, Geosciences, and Biosciences (QIS-CSGB) Catalysis Science Separation Science (SEP) Heavy Element Chemistry (HEC)

Geosciences (GEO) Solar Photochemistry Photosynthetic Systems Physical Biosciences Accelerator and Detector Research Instrumentation and Technique Development for BES User Facilities

Biological and Environmental Research (BER) Systems Biology Enabled Microbiome Research to Facilitate Predictions of Interactions and Behavior in the Environment Southeast U.S. Atmospheric Processes through use of Observations from the Third Atmospheric Radiation Measurement (ARM) Mobile Facility (AMF3) Bankhead National Forest (BNF) Atmospheric Observatory

Fusion Energy Sciences (FES) Advanced and Long Pulse Tokamak Research Spherical Tokamak Research Stellarator Research in Magnetic Fusion Energy Sciences Magnetic Fusion Energy Science Theory and Simulation Measurement Innovation High-Energy-Density Plasma Science / Inertial Fusion Energy General Plasma Science Experiment and Theory Fusion Nuclear Science, Materials Research, and Enabling R&D Programs for Fusion Technical Contact for Materials Research, Fusion Nuclear Science, and Enabling R&D Artificial Intelligence and Machine Learning for Fusion Energy Sciences

High Energy Physics (HEP) Experimental Research at the Energy Frontier in High Energy Physics Experimental Research at the Intensity Frontier in High Energy Physics Experimental Research at the Cosmic Frontier in High Energy Physics Theoretical Research in High Energy Physics Accelerator Science and Technology Research & Development in High Energy Physics Detector Research and Development in High Energy Physics Computational Research in High Energy Physics Quantum Information Science in High Energy Physics (HEP-QIS)

Nuclear Physics (NP) Medium Energy Nuclear Physics Heavy Ion Nuclear Physics Nuclear Structure and Astrophysics Fundamental Symmetries Nuclear Theory Nuclear Theory Computing Nuclear Data Accelerator Research and Development for Current and Future Nuclear Physics Facilities NP - Quantum Information Science (QIS)

Isotope R&D and Production (DOE IP); and Targetry and Isotope Production Research Nuclear and Radiochemical Separation, Purification, and Radiochemical Synthesis Biological Tracers, Imaging and Therapeutics

Isotopic Enrichment Technology Accelerator R&D and Production (ARDAP)

The research topics for this FOA are indicated by numbers (1, 2, 3, etc.) under each Program Office name (A, B, C, etc.). For example, under ASCR, the first topic (1) is “Extreme-Scale Algorithms for Scientific Computing.”

Advanced Scientific Computing Research (ASCR) Program Website: https://science.osti.gov/ascr

ASCR’s mission is to advance applied mathematics and computer science; deliver the most advanced computational scientific applications in partnership with disciplinary science; advance computing and networking capabilities; and develop future generations of computing hardware and software tools for science and engineering, in partnership with the research community, including U.S. industry. The ASCR program gives the science and technology community, including U.S. industry, access to world-class supercomputers and the tools to use them for science and engineering. ASCR accomplishes this by developing and maintaining world-class computing and network facilities for science; and advancing research in applied mathematics, computer science, and advanced networking.

The computing resources and high-speed networks required to meet the scientific needs of the future exceed the state-of- the-art by a significant margin. Furthermore, the algorithms, software tools, the software libraries and the distributed software environments needed to accelerate scientific discovery through modeling and simulation are beyond the realm of commercial interest. To establish and maintain DOE’s modeling and simulation leadership in scientific areas that are important to its mission, ASCR operates Leadership Computing facilities, a high-performance production computing center, and a high-speed network, and implements a broad base research portfolio to solve complex problems on computational resources that are on a trajectory to reach well beyond hundreds and thousands of petaflops within a few years.

Proposed research under ASCR for the Early Career Research Program must be responsive to one of the specific topic areas below:

APPLIED MATHEMATICS

This program supports basic research leading to fundamental mathematical advances and computational breakthroughs across DOE and SC missions. Applied Mathematics efforts span a range of research in scalable high-performance solvers, adaptive multiscale mathematical models, and coupled scientific data analysis, statistical methodologies, and algorithms. These research developments are the foundation for enabling predictive models, simulations, and analysis of DOE-relevant science and engineering applications. The specific topic areas of interest are:

1. Extreme-Scale Algorithms for Scientific Computing Technical Contact: Steven Lee, Steven.Lee@science.doe.gov https://science.osti.gov/ascr mailto:Steven.Lee@science.doe.gov

The scientific computing research community faces a broad array of challenges in the development of high-performance algorithms and solvers for emerging computing architectures.

Because algorithms, solvers, and decision support methods can dominate the overall execution time of computational and data science applications, research in developing efficient, robust, resilient, and portable techniques is essential for scientific advances over the next decade [5, 6].

Research areas of interest include novel approaches for addressing grand challenges such as:

• High computational and communication complexity and the development of efficient algorithms,

• Better algorithm scalability for low-power, high-performance computing,

• Reduced ill-conditioning and sensitivity for inverse problems, and

• Improved algorithm reliability and robustness to noise on future architectures where extreme parallelism, data placement and movement, resilience, and extreme heterogeneity may be significant considerations [4].

The ASCR workshop report on “Randomized Algorithms for Scientific Computing” includes the types of algorithms and research directions that are in scope for this topic area [2].

Topics and research areas that are out of scope for sub-topic (1) include:

• Pre-applications that do not address one or more of the four grand challenges described above.

• Pre-applications and applications that do not address research for creating a body of knowledge and understanding that will inform future advances in extreme scale science;

• Pre-applications that do not clearly articulate the main scientific motivations and barriers to progress, the technical basis for overcoming those barriers, and the key insights or novel approaches for addressing the scientific and technical challenges;

and

• Research in cryptography or quantum computing algorithms.

2. Multiscale Mathematics for the Modeling and Simulation of Complex Systems Technical Contact: William Spotz, William.Spotz@science.doe.gov

Innovative mathematics research is needed to improve the fidelity and predictability of continuous and/or distributed complex systems that accurately capture the physics and/or subcomponent interactions across vastly different time and length scales. This topic area is focused on the challenges of accurately coupling different multi-physics systems, the rigorous development of hybrid or hierarchical mathematical models that incorporate machine learning or reduced order models, and other approaches that bring together multiple facets of more realistic, predictive modeling and simulation [7, 8] and [3, see PRD #5]. Topics and research areas that are out of scope include:

• Pre-applications and applications that do not address problems that span time and length scales of multiple orders of magnitude;

• Pre-applications and applications that do not address innovation in coupling or multifaceted mathematical models.

mailto:William.Spotz@science.doe.gov

Topics and research areas that are out of scope for Applied Mathematics include:

• Approaches for specific scientific or engineering problems that are not applicable to a broader class of problems,

• Approaches with a primary emphasis on tailoring, or the implementation of, existing numerical methods for specific scientific problems,

• Computational implementation or frameworks for scientific or engineering problems that are primarily based on specific programming models or architecture,

• Research that results in incremental improvements to the existing state of practice.

Important note for encourage and discourage decisions: Pre-applications must clearly articulate the main scientific motivations and barriers to progress, the technical basis for overcoming those barriers, and the key insights or novel approaches for addressing the scientific and technical challenges. The lack of such details is sufficient for discouragement of the proposed research.

See Section IV.B for details regarding the pre-application submission and review process.

References:

[1] Workshop report on Data Reduction for Science, https://doi.org/10.2172/1770192 [2] Workshop report on Randomized Algorithms for Scientific Computing, https://www.osti.gov/servlets/purl/1807223/ [3] Basic Research Needs for Scientific Machine Learning: Core Technologies for Artificial

Intelligence, https://www.osti.gov/servlets/purl/1478744/ [4] 2018 Basic Research Needs Workshop on Extreme Heterogeneity, https://doi.org/10.2172/1473756 [5] Report on Applied Mathematics Research for Exascale Computing, https://doi.org/10.2172/1149042 [6] Report on the Extreme Scale Solvers Workshop https://science.osti.gov/-

/media/ascr/pdf/program- documents/docs/reportExtremeScaleSolvers2012.pdf [7] Report on A Multifaceted Mathematical Approach for Complex Systems https://science.osti.gov/-/media/ascr/pdf/program-documents/docs/Multifaceted_Mathematical_Approach_for_Complex_Systems.pdf

[8] DOE Workshop Report on Multiphysics Simulations https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/MultiPhysics-Simulations-

Report.pdf

COMPUTER SCIENCE

This program supports research that enables computing and networking at extreme scales and the understanding of extreme scale and complex data from both simulations and experiments. It aims to make high performance scientific computers and networks highly productive and efficient to solve scientific challenges while attempting to reduce domain science application complexity as much as possible.

https://doi.org/10.2172/1770192 https://www.osti.gov/servlets/purl/1807223/ https://www.osti.gov/servlets/purl/1478744/ https://doi.org/10.2172/1473756 https://doi.org/10.2172/1149042 https://science.osti.gov/-/media/ascr/pdf/program-documents/docs/reportExtremeScaleSolvers2012.pdf https://science.osti.gov/-/media/ascr/pdf/program-documents/docs/reportExtremeScaleSolvers2012.pdf https://science.osti.gov/-/media/ascr/pdf/program-documents/docs/reportExtremeScaleSolvers2012.pdf https://science.osti.gov/-/media/ascr/pdf/program-https://science.osti.gov/-/media/ascr/pdf/program-documents/docs/Multifaceted_Mathematical_Approach_for_Complex_Systems.pdf https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/MultiPhysics-Simulations-Report.pdf

Topics of interest for this FOA are focused on the following key core computer science research areas:

1. Systems Technical Contact: Hal Finkel, Hal.Finkel@science.doe.gov

a. Programming Models and Environments: Innovative programming models for developing applications on next-generation platforms, exploiting unprecedented parallelism, heterogeneity of memory systems (e.g. non-uniform memory access [NUMA], non-coherent shared memory, high-bandwidth memory [HBM], scratchpads, and heterogeneity of processing (e.g., graphics processing units [GPUs], field- programmable gate arrays [FPGAs], coarse-grained reconfigurable architectures [CGRAs], other types of accelerators, big-small cores, processing in memory, and near memory, etc.), with particular emphasis on making it easier to program at scale. All phases of the software-development cycle are relevant, including but not limited to, design, implementation, verification, optimization, and integration. Particularly welcome are methods that infuse artificial intelligence/machine learning into the programming environment.

b. Operating and Runtime Systems: System software that provides intelligent, adaptive resource management and support for highly-parallel software and workflow- management systems, and that facilitates effective and efficient use of heterogeneous computing technologies, including diverse execution models, processors, accelerators, memory, and storage systems. Target workloads include modeling and simulation, data analysis, and the processing of large-scale, streaming data from experiments.

c. Performance Portability and Co-design: Methods that support performance portability, which provides the ability to efficiently use diverse kinds of hardware platforms with minimal changes to the application source code, and/or hardware/software co-design, which is a method for designing and/or adapting both hardware and software design as part of a holistic process. These methods include automated and semi-automated refinements from high-level specification of an application and/or hardware design to low-level code, optimized when compiled and/or, for software, at runtime, to different HPC platforms. The focus is on enabling performance portability of, and/or the design of future hardware for, applications developed for extreme-scale computing and beyond.

Applications are not restricted to a single Systems topic above and may span all of them, provided the scope of work remains appropriate for the program.

2. Data Management, Visualization, and Analytics Technical Contact: Margaret Lentz, Margaret.Lentz@science.doe.gov

a. Data Management approaches for managing and analyzing large and complex data

(multidimensional, multimodal, etc.) from scientific experiments and simulations are of interest as highlighted recent ASCR Workshop on the Management and Storage of Scientific Data, building on the outcomes of prior community activities, including Storage Systems and I/O: Organizing, Storing, and Accessing Data for Scientific Discovery and the Office of Science Roundtable on Data for AI. Areas of interest include:

• Innovative interfaces and management methods that allow for flexible, high-performance mailto:Hal.Finkel@science.doe.gov mailto:Margaret.Lentz@science.doe.gov access to large data sets, potentially federated across different kinds of memory, edge devices, and repositories, capturing and management relevant usage statistics, provenance, and other metadata.

• Innovative methods to design scientific-data-management services for state- of-the-art storage and networking devices, including those providing computational capabilities.

b. Analytic Methods and Environments includes approaches to improve visual exploration and understanding of petabyte to exabyte multi-scale, multi-physics scientific data sets from simulations and/or experimental platforms; to support efficient analysis of data across federated resources; to support interactivity with simulation and/or real-time steering of experiments, including remote interactions; and to help answer scientifically relevant questions from the data about, for example, uncertainty, sensitivity analysis, causality, and the debugging of codes and methods. As appropriate, applicants are encouraged to consider evaluation methods for new visualization tools and techniques resulting from the proposed research. These areas highlighted in the recent ASCR Workshop on Visualization for Scientific Discovery, Decision-Making, and Communication. Areas of interest include:

• Advancing Theory and Techniques for Visualization to Support the Analysis and

Understanding of Complex Scientific Data

• Introducing Interoperable and Adaptable Visualization to Support Diverse Scientific

Workflows Across All Scales

• Harnessing Technology Innovations to Accelerate Science through Visualization

• Developing Intelligent Approaches for Adaptive, Context-Aware Visualization of

Scientific Data and AI

The primary focus of the proposed work for either topic A or B must be on innovative computer-science techniques, which may include explainable machine learning and AI techniques to help address the aforementioned areas of data management, visualization, and analytics.

Topics that are out of scope include:

• Pre-applications and applications that do not address the specific Computer Science topics described above,

• Pre-applications and applications that do not explain/describe their relevance to current and future high performance computing platforms and/or data-centric science as well as their relevance to the mission of SC and ASCR,

• Pre-applications and applications that focus primarily on the development or application of data-reduction techniques (see Applied Mathematics Topic on Scientific Machine Learning, Data Analysis and Reduction),

• Pre-applications and applications that are primarily focused on the mathematics of AI (see Applied Mathematics Topic on Scientific Machine Learning, Data Analysis and Reduction),

• Pre-applications and applications with primary emphasis on computer hardware design, fabrication, or integration; materials science; and computing devices and/or device/circuit design and/or manufacturing,

• Research primarily focused on advancing discipline-specific research or capabilities without also proposing a generalization of this research to other SC priority mission areas,

• Research primarily focused on advancing Virtual Reality and Augmented Reality technologies,

• Research focused on the World Wide Web and/or Internet,

• Research that is only applicable to hand-held, tablets, laptops, portable, desktop, embedded or cloud computing, and

• Research focused on quantum computing.

References:

1. DOE Workshop report: Reimagining Codesign. https://www.osti.gov/biblio/1822199/

2. DOE Workshop report: The Management and Storage of Scientific Data. United

States, 2023. https://www.osti.gov/biblio/1845707/

3. DOE Workshop report: Management, Analysis and Visualization of Experimental and

Observational Data: The Convergence of Data and Computing https://www.osti.gov/biblio/1440647

4. DOE Workshop report: Crosscut Report: Exascale Requirements Reviews, March 2017.

https://science.osti.gov/~/media/ascr/pdf/programdocuments/docs/2018/DOE- ExascaleReport- CrossCut.pdf

5. DOE Workshop report: Storage Systems and Input/Output: Organizing, Storing, and Accessing Data for Scientific Discovery. https://www.osti.gov/biblio/1491994/

6. DOE Workshop report: Data and Models: A Framework for Advancing AI in Science https://www.osti.gov/biblio/1579323

7. DOE Workshop brochure: Visualization for Scientific Discovery, Decision-Making, and Communication. https://www.osti.gov/biblio/1845708

ADVANCED COMPUTING TECHNOLOGIES

This activity supports Quantum efforts and Research and Evaluation Prototypes (REP). The Research and Evaluation Prototypes (REP) activity addresses the challenges of next generation computing systems. By actively partnering with the research community, including industry and Federal agencies, on the development of technologies that enable next-generation machines, ASCR ensures that commercially available architectures serve the needs of the scientific community. The REP activity also prepares researchers to effectively use future generation of scientific computers, including novel technologies, and seeks to reduce risk for future major procurements.

3. Quantum Computing Technical Contact: Claire Cramer, Claire.Cramer@science.doe.gov

• Noise Modeling, Characterization, and Control: Research to develop scalable, hardware-aware methods for modeling real-world noise in quantum processors; and characterization, verification, validation, and control of real-world quantum processors from the gate level through circuit compilation, routing, and execution. Methods should account for realistic noise sources, including non- Markovian noise, and seek to understand, quantify, and reduce the impact of errors introduced via device imperfections and in low levels of the software stack. Research should be backed by rigorous theory and connect metrics for device performance to low-level physical parameters as well as application performance where possible and as appropriate. Characterization, verification, validation, and control of https://www.osti.gov/biblio/1822199/ https://www.osti.gov/biblio/1845707/ https://www.osti.gov/biblio/1440647 https://science.osti.gov/%7E/media/ascr/pdf/programdocuments/docs/2018/DOE-ExascaleReport-CrossCut.pdf https://science.osti.gov/%7E/media/ascr/pdf/programdocuments/docs/2018/DOE-ExascaleReport-CrossCut.pdf https://science.osti.gov/%7E/media/ascr/pdf/programdocuments/docs/2018/DOE-ExascaleReport-CrossCut.pdf https://www.osti.gov/biblio/1491994/ https://www.osti.gov/biblio/1579323 https://www.osti.gov/biblio/1845708 mailto:Claire.Cramer@science.doe.gov approaches to quantum computing beyond binary logic (e.g., qudits) and use of more than two qubits in a single logic operation (e.g., multi-qubit gates) are in scope.

Topics that are out of scope include:

• Pre-applications and applications that do not address the specific REP topics described above,

• Development of quantum algorithms,

• Development of new candidate qubit systems or improvements to physical qubits in isolation,

• Quantum transduction,

• Quantum communication, networking, and key distribution,

• Cryptography and cryptanalysis,

• Research solely relevant to large-scale, high-fidelity, fault-tolerant machines, and

• Projects that are duplicative of or competitive with industry.

References:

(1) ASCR Report on Quantum Computing for Science, February 2015.

https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/ASCRQuantumReport-final.pdf

(2) ASCR Report on a Quantum Computing Testbed for Science, February 2017.

https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/2017/QTSWReport.pdf

4. Emerging Computing Technologies Technical Contact: Robinson Pino, Robinson.Pino@science.doe.gov

Neuromorphic Computing: Specific to the modeling and simulation, or emulation of neuromorphic computing architectures for generalizable applications emphasizing analog approaches and energy efficiency. Applications must address state-of-the-art and propose to investigate basic research approaches beyond the state-of-the-art. In addition, pre-applications and applications must clearly articulate a neuroscience-based justification and rationale to the proposed research approach.

Topics that are out of scope include:

• Pre-applications and applications that do not address the specific topics described above;

• Pre-applications and applications that do not explain/describe their relevance to current and future high performance computing platforms and/or research-centric science as well as their relevance to the mission of SC and ASCR;

• Pre-applications and applications with primary emphasis on materials science, devices, circuits; sensors; cross-bar arrays;

• Research primarily focused on advancing discipline-specific research or capabilities without also proposing a generalization of this research to other SC priority mission areas;

• Research primarily focused on advancing Virtual Reality and Augmented Reality technologies;

• Research focused on the world wide web and/or internet; social networks; reservoir https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/ASCRQuantumReport-final.pdf https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/ASCRQuantumReport-final.pdf https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/2017/QTSWReport.pdf mailto:Robinson.Pino@science.doe.gov computing; statistical-based approaches; probabilistic approaches, authentication; firewall;

cryptography; cryptanalysis; encryption; propose to change, modify and/or alter application’s code; blockchain; Internet of Things (IoT);

• Research that is only applicable to hand-held, tablets, laptops, mobile phones, or desktops;

• Pre-applications and applications with a primary focus on development or deployment activities; or that suggest incremental upgrades to existing computer or network architectures, protocols, tools, or services.

Notice: This year, Emerging Computing Technologies will focus on Neuromorphic Computing and HPC Cybersecurity. Applications focusing on Microelectronics and Advanced Wireless are not responsive to this FOA, but these topics are may be responsive to a future FOA.

References:

(1) DOE Workshop report: Neuromorphic Computing – Architectures, Models, and

Applications, June 2016. https://science.osti.gov/- /media/ascr/pdf/programdocuments/docs/Post- Workshop_Report_2016_Neuromorphic_Computing.pdf

(2) DOE Workshop report: Neuromorphic Computing – From Materials Research to Systems Architecture, https://science.osti.gov/- /media/ascr/pdf/programdocuments/docs/Neuromorphic-Computing-Report_FNLBLP.pdf

Basic Energy Sciences (BES) Program Website: http://science.osti.gov/bes/

BES’s mission is to support fundamental research to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels in order to provide the foundations for new energy technologies and to support DOE missions in energy, environment, and national security. The portfolio supports work in the natural sciences by emphasizing fundamental research in materials sciences, chemistry, geosciences, and biosciences. BES-supported scientific facilities provide specialized instrumentation and expertise that enable scientists to carry out experiments not possible at individual laboratories.

More detailed information about BES sponsored research can be found at the BES website listed above. There you will find BES-sponsored workshop reports that address the current status and possible future directions of some important research areas. Also, PI Meetings Reports contain abstracts of BES supported research in topical areas associated with Division-sponsored technical conferences. Finally, the websites of individual BES Divisions may also be helpful.

The following web pages are listed for convenience:

1. BES Workshop Reports: http://science.osti.gov/bes/community-resources/reports/

2. Materials Sciences and Engineering Division PI Meetings:

http://science.osti.gov/bes/mse/principal-investigators-meetings/

3. Chemical Sciences, Geosciences, & Biosciences Division PI Meetings:

http://science.osti.gov/bes/csgb/principal-investigators-meetings/

4. Scientific User Facilities Division web page: http://science.osti.gov/bes/suf/ https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/Post-Workshop_Report_2016_Neuromorphic_Computing.pdf https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/Post-Workshop_Report_2016_Neuromorphic_Computing.pdf https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/Post-Workshop_Report_2016_Neuromorphic_Computing.pdf https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/Neuromorphic-Computing-Report_FNLBLP.pdf https://science.osti.gov/-/media/ascr/pdf/programdocuments/docs/Neuromorphic-Computing-Report_FNLBLP.pdf http://science.osti.gov/bes/ http://science.osti.gov/bes/community-resources/reports/ http://science.osti.gov/bes/mse/principal-investigators-meetings/ http://science.osti.gov/bes/csgb/principal-investigators-meetings/ http://science.osti.gov/bes/suf/

Proposed research must be responsive to a supported topic in one of the core research areas listed below. Many of the core research areas limit early career Applications to a subset of topics within their regular research activities. In those cases, the intention is to rotate topics on an annual basis. Overarching research priorities for BES that are relevant to multiple core research areas are described in the bulleted list below. The individual program descriptions further define research directions relevant to these priorities.

• Clean Energy: Research to provide understanding and scientific foundations for clean energy, including electrical and thermal energy storage; direct air capture of carbon dioxide;

hydrogen production, storage, and use; solar energy conversion to electricity and fuels; and subsurface science.

• Critical Materials/Minerals: Research to understand the fundamental properties of rare earth and platinum group elements to improve separation and extraction processes and to enable discovery and design of alternates to critical materials that will reduce or eliminate their need.

• Fundamental Science to Transform Manufacturing: Research to understand fundamental chemical and materials processes for circular, clean, and scalable synthesis, processing, and fabrication; to advance transformational operando characterization and multiscale models and tools; and to co-design materials, processes, and products for functionality and use.

• Artificial Intelligence and Machine Learning (AI/ML): Research to advance the approaches and use of data science and AI/ML to accelerate fundamental research for the discovery of new chemical mechanisms and material systems with exceptional properties and function, and to apply these techniques for effective user facility operations and interpretation of massive data sets.

1. Materials Chemistry Technical Contact: Craig Henderson, Craig.Henderson@science.doe.gov (Select Craig Henderson in PAMS) and Christopher Chervin, Christopher.Chervin@science.doe.gov

This program supports scientific research on materials with a focus on the chemical synthesis, chemical control, and chemical dynamics of material composition and structure and a view to elucidating fundamental chemical aspects of materials’ structure-property relationships and resulting functionality. The major programmatic focus is on the discovery, design and synthesis of novel, energy-relevant materials with an emphasis on understanding the chemistry and chemical control of composition, structure, and processes across the length scales of materials beyond molecular, from which the consequent materials properties and functionalities emerge.

The desired outcome is fundamental knowledge of the chemistry of materials, which may be widely applied to the development of next-generation, energy-relevant materials while contributing to one or more of the four BES priority areas previously listed.

Applications MUST propose hypothesis-driven research leading to scientific understanding of chemical phenomena observed to play a role in the synthesis, function, or degradation of energy-relevant materials. Further, to be considered for this year’s Early Career Research Program applications must propose basic research in one of these four (4) topical areas:

• Applied Materials Theory – New theoretical approaches incorporating data science to predict chemistry-related materials properties and functionality mailto:Craig.Henderson@science.doe.gov mailto:Christopher.Chervin@science.doe.gov

• Materials Chemistry Dynamics – Understand the evolution and control of the composition, structure, and/or properties of materials in operating environments

• Chemical Synthetic Methodology – Emphasis on new chemical synthesis of energy-relevant materials necessary for experimental validation of untested theory

• Porous Materials – Synthesis-structure-properties of novel classes of porous solids beyond MOFs and similar framework materials

For any of these topics, applications that propose materials chemistry research aimed primarily at electrochemical energy storage technologies will not be supported this year. Applications that focus on varying parameters to identify which factors affect a material’s performance or on quantifying structure-property relationships for materials as the basis for predictive design rules without impacting the understanding of why such relationships exist or should exist will not be supported. Similarly, the program will NOT support applications aimed primarily at improvement or optimization of material properties for any application.

For DOE national laboratory applicants, the proposed research must fit within the BES Materials Sciences and Engineering (MSE) Division funded programs at that laboratory.

2. Biomolecular Materials Technical Contact: Aura Gimm, aura.gimm@science.doe.gov

This activity supports basic research in the discovery, design and synthesis of functional materials and complex structures based on principles and concepts of biology. Biology provides a blueprint for translating atomic and nanoscale phenomena into mesoscale materials that display complex yet well-coordinated collective behavior.