Computational Chemical Sciences

archived

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.

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