(CLOSED) DE-FOA-0002426 Department of Energy - OOS - BES Computational Chemical Sciences

Sponsor Name: 
Description of the Award: 

The DOE SC program in Basic Energy Sciences (BES) hereby announces its interest in receiving new and renewal applications from small groups (2-3 principal investigators) 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 allow full use of emerging exascale and future planned DOE leadership-class computing capabilities. The focus for CCS is on developing capabilities that allow modeling and simulation of new or previously inaccessible complex chemical systems and/or provide dramatic improvement 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 reaction chemistry across multiple scales in complex environments important in geosciences, catalysis, biochemistry, or electrochemistry.

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 funding opportunity continues the BES commitment to ECI by developing open-source codes that can take full advantage of emerging exascale and future planned DOE leadership-class 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, specifically those related to chemical sciences, geosciences, and biosciences.
  • 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.
  • Describe a plan to deliver validated research codes and the associated data 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.
  • Explicitly excluded are proposals that are limited to use of existing quantum-based methods in their traditional regimes of application. 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 will receive priority.

For more information see the sponsor's RFA

Limit (Number of applicants permitted per institution): 
Sponsor LOI Deadline: 
Dec 02, 2020
Sponsor Final Deadline: 
Feb 08, 2021
OSVPR Application or NOI Instructions: 

Interested applicants should upload the following documents in sequence in one PDF file (File name: Last name_NIH 17-340_2020 no later than 4:00 p.m. on the internal submission deadline:

1. Cover Letter (1 page, pdf):

  • Descriptive title of proposed activity
  • PI name, departmental affiliations(s) and contact information
  • Co-PI's names and departmental affiliation(s)
  • Names of other key personnel
  • Participating institution(s)
  • Number and title of this funding opportunity

2. Project Description (no more than two pages, pdf) identifying the project scope that addresses the key aspects and elements of the sponsor's solicitation, principal investigators, collaborators, and partner organizations.

3. 2-page CV's of Investigators

Formatting Guidelines:

Font/size: Times New Roman (12 pt.)
Document margins: 1.0” (top, bottom, left and right)
Standard paper size (8 ½” x 11)

To be considered as a Penn State institutional nominee, please submit a notice of intent by the date provided directly below.
This limited submission is in downselect: 
Penn State may only submit a specific number of proposals to this funding opportunity. The number of NOIs received require that an internal competition take place, thus, a downselect process has commenced. No Penn State researchers may apply to this opportunity outside of this downselect process. To apply for this limited submission, please use this link:
OSVPR Downselect Deadline: 
Tuesday, November 17, 2020 - 4:00pm
Michael Janik & Adri Van Duin (COE)