Department of Energy Computational Chemical Sciences
Harvard Expression of Interest Deadline: December 7, 2021
Sponsor Deadline for Pre-Applications (required): January 7, 2022
FAS/SEAS/OSP Deadline: March 18, 2022
Sponsor Deadline for Full Proposals (if invited): March 25, 2022
Award Information: $500,000-$2M per year for 3 years. A total of $19M in current and future fiscal year funds will be used to support awards under this FOA.

The DOE SC program in Basic Energy Sciences (BES) has announced 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). 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.

This is a limited submission opportunity and Harvard may submit only two pre-applications as the lead institution. Those interested in securing the Harvard nomination must submit an expression of interest to the Office of the Vice Provost for Research via the link above no later than December 7, 2021. There is no limit to the number of applications where Harvard appears as a sub-awardee.