Computational Chemical Sciences | DE FOA 0002608

Opportunity Information: Apply for DE FOA 0002608

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-0002608). The goal is to support basic research that delivers validated, open-source software for modeling and simulating complex chemical processes and phenomena. The emphasis is on building computational capabilities that translate advances in high-performance computing into real scientific progress: deeper fundamental understanding, improved predictive power, and ultimately better ability to control or design chemical behavior in challenging, realistic environments.

A central requirement of this opportunity is team-based work rather than single-investigator projects. Applications must come from small groups of 2-3 Principal Investigators or from larger, integrated multidisciplinary teams, often spanning multiple institutions. Single-PI submissions are explicitly considered non-responsive. The program expects teams to combine deep chemical science expertise (for example, electronic structure theory, chemical dynamics, statistical mechanics, or related domain areas) with capabilities needed to create impactful computational tools, such as algorithm development, modern software engineering, data science methods, and scalable software architectures. In other words, it is not just about using computation to study chemistry; it is about advancing the computational methods and community codes that make previously out-of-reach chemical simulations possible.

The technical thrust is strongly aligned with exascale computing, meaning the next generation of supercomputers capable of at least 10^18 calculations per second. CCS aims to develop codes that can fully exploit emerging and planned exascale facilities, enabling simulations with dramatic improvements in fidelity (how accurately they represent reality), scalability (how efficiently they run on massive parallel machines), and throughput (how much science can be produced per unit time). Priority is given to efforts that open up modeling and simulation of new or previously inaccessible complex chemical systems, including situations where relevant chemistry spans multiple spatial and temporal scales, or where realistic environments introduce complexity that older methods cannot handle.

In terms of scientific focus, BES signals particular interest in chemical transformations and energy transduction processes that occur across multiple scales in complex systems and environments. These topics are tied to BES-supported basic research that underpins clean-energy technologies and transformative, low-carbon manufacturing. That framing encourages projects that can connect fundamental chemical mechanisms to energy-relevant outcomes, such as catalysis, separations, electrochemistry, interfaces, and other foundational areas where predictive modeling could accelerate discovery and understanding.

The opportunity also explicitly continues BES support for the DOE Exascale Computing Initiative (ECI), which is designed to speed progress on key challenges involved in making exascale computing broadly useful for science. From the DOE perspective, the deliverables are not only scientific results but also robust, validated, openly available computational tools that the wider research community can build on, extend, and apply. The open-source requirement is a notable feature: it underscores a commitment to reusable software infrastructure rather than closed, one-off codes tied to a single lab.

Key administrative details include that the funding instrument is a discretionary grant in the science and technology / research and development category (CFDA 81.049), with eligible applicants listed as unrestricted. The original closing date for the opportunity was March 25, 2022, and the award ceiling is $2,000,000 per award. The posting was created on November 18, 2021, and it is administered by the DOE Office of Science.

• 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 2021-11-18.
• Applicants must submit their applications by 2022-03-25. (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.

Apply for DE FOA 0002608

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