Computational Chemical Sciences

Background
The Department of Energy (DOE) Office of Science (SC) program in Basic Energy Sciences (BES) is interested in receiving new and renewal applications from small groups and integrated multidisciplinary teams in Computational Chemical Sciences (CCS). The CCS will support basic research to develop validated, open-source codes for modeling and simulation of complex chemical processes and phenomena that will provide fundamental understanding and predictive control of these processes and phenomena through the full use of emerging and planned exascale computing capabilities. Priority will be given to efforts that address chemical transformations and energy transduction processes across multiple scales in complex environments and systems related to BES-supported basic research in scientific topics underpinning clean-energy technologies and transformative, low carbon manufacturing.

Grant Details
The FOA seeks applications for the development of open-source, community-based codes that can be deployed on emerging exascale and future leadership class computers to model systems relevant to the BES mission. The FOA supports multi-institutional teams comprising experts in quantum chemical theory, modeling, computation, and applied mathematics. The FOA encourages applications led by Minority Serving Institutions (MSIs), including Historically Black Colleges and Universities (HBCUs), that are underrepresented in the BES portfolio, as well as applications led by individuals from groups historically underrepresented in STEM. The FOA also emphasizes the development and deployment of new, advanced chemical simulation capabilities in major open-source chemical-simulation software that are well-adapted to exascale architectures.

Eligibility Requirements
All types of domestic applicants are eligible to apply, except nonprofit organizations described in section 501(c)(4) of the Internal Revenue Code of 1986 that engaged in lobbying activities after December 31, 1995. Non-domestic entities may be proposed as a subaward under a domestic entity’s lead application. Federally affiliated entities such as DOE/NNSA National Laboratories are eligible to submit applications under this FOA.

Period of Performance
DOE anticipates making awards with a project period of 3 years. Continuation funding is contingent on availability of funds appropriated by Congress, progress towards meeting the objectives of the approved application, submission of required reports, and compliance with the terms and conditions of the award.

Grant Value
$19 million in current and future fiscal year funds is anticipated to support awards under this FOA. The award size will depend on the number of meritorious applications and the availability of appropriated funds. The ceiling for annual funding is $2,000,000 per year while the floor is $500,000 per year.