(CLOSED) DE-FOA-0002608 Department of Energy - OOS - BES Computational Chemical Sciences

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.

Summary Criteria

Applications that are responsive to this FOA will:

• Focus on development of open-source, community-based codes that can be deployed on emerging exascale and future leadership class computers to model systems of relevance to the BES mission. Priority will be given to applications with a focus on gaining fundamental knowledge of gas-phase, condensed phase and interfacial chemical, geochemical, and biochemical mechanisms that could advance clean-energy technologies and transformative, low-carbon manufacturing.
• Focus on research leading to open-source software for description of chemical and molecular processes. Suitable types of software will address the intermediate to strong correlation and coupling regime, excited states, transport, dynamics, and/or electronic or optical properties, or will accurately describe the behavior of molecular quantum-information systems that are based upon high-fidelity processing of light, charge, or spin. Efforts aimed at extending currently attainable length/time scales or increasing attention to complexity and that algorithmically match efficiency enhancements offered by next generation computers are encouraged.
• Describe a plan to make validated research codes and the associated data available to academia, National Laboratories, and industry. Software developed under this FOA should have broad applicability. All efforts should describe how their efforts will develop and deploy modular capabilities. Efforts must also describe their plan to distribute the software and foster community adoption.
• Provide a detailed plan for the full utilization of emerging exascale national leadership computing facilities.

For more information see the sponsor's RFA

Funding Organization's Deadlines:

• Pre-Application: January 7, 2022, 5:00 PM Eastern;
• Applications: March 25, 2022, 11:59 PM Eastern

Institutional Limit: Applicant institutions are limited to no more than 2 pre-applications and applications.