Computational Chemical Sciences | DE FOA 0002426

Frequently Asked Questions (FAQs)

What is this funding opportunity?

This opportunity is the Department of Energy (DOE) Office of Science, Basic Energy Sciences (BES) program, Computational Chemical Sciences (CCS) funding opportunity: DE-FOA-0002426. It seeks grant applications for basic research that advances computational tools for modeling and simulating complex chemical processes.

Which DOE office and program are sponsoring this?

The opportunity is sponsored by the DOE Office of Science through the Basic Energy Sciences (BES) program, under the Computational Chemical Sciences (CCS) area.

What is the main goal of the CCS program under this FOA?

The goal is to fund basic research that delivers core computational methods and validated, open-source software codes that enable modeling and simulation of chemical problems that are currently out of reach, or that require major improvements in realism (fidelity), scalability on large systems, and the ability to run many simulations efficiently (throughput).

What types of research outputs are expected?

Expected outputs include validated, open-source software codes and associated computational methods/algorithms that can model complex chemical processes and fully exploit emerging exascale and next-generation DOE leadership-class high-performance computing (HPC) systems.

Is open-source software required?

Yes. Open-source distribution is described as a central deliverable, aligned with DOE goals for transparency, community adoption, reproducibility, and long-term impact.

Does the FOA emphasize software engineering and performance, or only chemical theory?

It emphasizes both. Competitive projects are expected to integrate chemical domain expertise (such as electronic structure theory, chemical dynamics, and statistical mechanics) with strengths that enable success on cutting-edge HPC systems, including algorithm design, data science approaches, and scalable software architectures.

Are single-investigator proposals allowed?

No. Single-investigator proposals are considered non-responsive (they do not fit the program goals). Proposals must be collaborative.

What kinds of teams are expected for applications?

The FOA is explicitly designed for either small teams of two to three principal investigators or larger integrated, multidisciplinary teams, often spanning multiple institutions.

Why is collaboration a requirement?

The FOA signals that the hardest computational chemistry challenges require combined expertise rather than isolated efforts, and that funded work should reflect integration of deep chemical theory with modern computational methods and software approaches.

What technical areas are in scope?

The scope emphasizes software and method development for modeling and simulation of complex chemical systems and reactions across multiple scales, with a focus on advancing realism (fidelity), performance at scale (scalability), and throughput for running many simulations.

Which scientific application areas are prioritized?

Priority is given to reaction chemistry in complex environments relevant to BES, specifically: geosciences, catalysis, biochemistry, and electrochemistry.

What does "complex environments" mean in this context?

The FOA points toward realistic settings such as interfaces, solvents, heterogeneous materials, porous media, electrochemical double layers, and biomolecular contexts (and similar sources of complexity), with an emphasis on bridging length and time scales.

Is the program focused on predictive simulation or proof-of-concept demonstrations?

The described direction favors predictive simulations rather than idealized demonstrations, aiming for major gains in realism and capability on challenging chemical problems.

How does this opportunity relate to exascale computing?

The opportunity is tied to the DOE Exascale Computing Initiative (ECI) and is positioned as part of the push to make exascale computing scientifically productive by overcoming bottlenecks in algorithms and software.

Is the expectation simply that codes run on large systems?

No. The expectation is that codes are engineered and validated so they can effectively use exascale architectures to deliver new scientific capability, not just execute at scale.

What is the award type and category?

This is a discretionary grant opportunity in the science and technology research and development category.

What is the CFDA number listed for this opportunity?

The CFDA number listed is 81.049.

Who is eligible to apply?

The opportunity lists unrestricted eligibility.

What is the maximum (ceiling) award amount?

The posted award ceiling is $2,000,000.

What is the posted closing date for applications?

The original closing date shown is February 8, 2021.

When was this opportunity created?

The opportunity was created on November 2, 2020.

What makes a proposal "non-responsive" according to the description provided?

Single-investigator proposals are considered non-responsive because they do not align with the program's explicit collaborative team requirement.

Does the FOA encourage multi-institution projects?

Yes. The description notes that teams often span multiple institutions, especially for larger integrated, multidisciplinary efforts.

What are the main evaluation themes implied by the description?

Based on the description, major themes include: (1) collaboration and integration of expertise, (2) method and algorithm advances, (3) scalable software architectures for leadership-class HPC and exascale systems, (4) validated, open-source code delivery, and (5) relevance to reaction chemistry in complex BES-prioritized environments.