Opportunity Information: Apply for DE FOA 0002426
The Department of Energy (DOE) Office of Science, through the Basic Energy Sciences (BES) program, is seeking grant applications under the Computational Chemical Sciences (CCS) funding opportunity (DE-FOA-0002426). The program is aimed at advancing the core computational tools needed to model and simulate complex chemical processes, especially in ways that fully exploit emerging exascale and next-generation DOE leadership-class high-performance computing systems. The central idea is to fund basic research that produces validated, open-source software codes capable of tackling chemical problems that are currently out of reach, or that require major gains in realism (fidelity), performance at scale (scalability), and the ability to run many simulations efficiently (throughput).
A key requirement is that proposals must be collaborative. The opportunity is explicitly designed for either small teams of two to three principal investigators or larger integrated, multidisciplinary teams, often spanning multiple institutions. Single-investigator proposals are considered non-responsive, meaning they do not fit the program goals. BES is signaling that the hardest computational chemistry challenges now demand combined expertise, not isolated efforts, and the funded work should reflect that by integrating both deep chemical theory and modern computational methods.
The technical scope emphasizes software and method development that enables modeling and simulation of complex chemical systems and reactions across multiple scales. Competitive projects are expected to blend domain expertise such as electronic structure theory, chemical dynamics, and statistical mechanics with complementary strengths in areas that make high-end scientific software succeed on cutting-edge machines, including algorithm design, data science approaches, and scalable software architectures. Priority is given to efforts focused on reaction chemistry in complex environments that matter for major BES-relevant areas, specifically geosciences, catalysis, biochemistry, and electrochemistry. In practice, this points toward research that can bridge length and time scales, handle realistic environments (interfaces, solvents, heterogeneous materials, porous media, electrochemical double layers, biomolecular contexts, and similar complexity), and deliver predictive simulations rather than idealized demonstrations.
The opportunity also ties directly to the DOE Exascale Computing Initiative (ECI). CCS is positioned as part of the broader federal push to make exascale computing scientifically productive by overcoming major technical bottlenecks in algorithms and software. The expectation is not only that codes run on large systems, but that they are engineered and validated so they can effectively use exascale architectures to produce new scientific capability. Open-source distribution is a central deliverable, reinforcing DOE goals around transparency, community adoption, reproducibility, and long-term impact.
Administratively, this is a discretionary grant opportunity in the science and technology research and development category (CFDA 81.049), with unrestricted eligibility listed. The posted award ceiling is $2,000,000. The original closing date shown is February 8, 2021, and the opportunity was created on November 2, 2020.Apply for DE FOA 0002426
- The Office of Science in the science and technology and other research and development sector is offering a public funding opportunity titled "Computational Chemical Sciences" and is now available to receive applicants.
- Interested and eligible applicants and submit their applications by referencing the CFDA number(s): 81.049.
- This funding opportunity was created on 2020-11-02.
- Applicants must submit their applications by 2021-02-08. (Agency may still review applications by suitable applicants for the remaining/unused allocated funding in 2026.)
- Each selected applicant is eligible to receive up to $2,000,000.00 in funding.
- Eligible applicants include: Unrestricted.
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