DOE Office of Science – Computational Chemical Sciences

Please see the full solicitation for complete information about the funding opportunity. Below is a summary assembled by the Research & Innovation Office (RIO).

Program Summary

The DOE SC program in Basic Energy Sciences (BES) hereby announces its interest in receiving new and renewal applications from small groups (of 2-3 Principal Investigators [PIs]) and integrated multidisciplinary teams (typically from multiple institutions) in Computational Chemical Sciences (CCS). Single-investigator applications are not responsive to the objectives of this FOA. 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. CCS focuses on developing capabilities that allow modeling and simulation of new or previously inaccessible complex chemical systems and/or provide dramatic improvements in fidelity, scalability, and throughput. Teams should bring together expertise in domain areas (e.g., electronic structure, chemical dynamics, statistical mechanics, etc.) and other areas important to advance computational tools such as data science, algorithm development, and software architectures. 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.

CCS will continue to support the DOE Exascale Computing Initiative (ECI). The ECI aims to accelerate the research and development needed to overcome key exascale challenges and maximize benefits of high-performance computing. This FOA continues the BES commitment to ECI by developing open-source codes that can take full advantage of emerging and planned exascale computing facilities.


CU Internal Deadline: 11:59pm MST December 6, 2021

Sponsor Pre-Application Deadline: 3:00pm MST January 7, 2022

Sponsor Application Deadline: 9:59pm MST March 25, 2022

Internal Application Requirements (all in PDF format)

  • Project Summary (3 pages maximum, 11-point font minimum): Please include investigators involved, project objectives and technical approach of the proposed research. If included, figures and references must fit within the 3-page limit.
  • Budget Overview (1 page maximum): A basic budget outlining project costs is sufficient; detailed OCG budgets are not required.

To access the online application, visit:


An individual is limited to be named as the Lead PI on no more than one (1) pre-application or application. Individuals are advised to limit their participation as a co-PI (not a Lead PI) to no more than two (2) pre-applications and applications.

This FOA does not support single investigator awards and is limited to support of small groups (2-3 PIs) and integrated multidisciplinary teams (typically from multiple institutions) to advance the FOA’s objective of developing validated, open-source computational chemical science codes for exascale computers. Submissions from single investigators may be declined without review.

Limited Submission Guidelines

Applicant institutions are limited to no more than two (2) pre-applications and applications. There is no limit on the number of pre-applications on which an institution may appear as a partner (not the lead institution).

Award Information

Ceiling: $2,000,000 per year

Floor: $500,000 per year

Period of Performance: 3 years