DOE: Computational Materials Sciences

The DOE SC program in Basic Energy Sciences (BES) announces its interest in receiving new and renewal applications in Computational Materials Sciences with the aim of producing widely applicable, validated community codes and the associated databases for the design of functional materials. Proposals must include plans for the utilization of DOE’s Leadership Class Computing facilities including petascale, pre-exascale and future exascale machines. The research component should meet the standards and priorities of the BES research program as determined by BES community planning documents (see references below) and peer review.

The program will support both single investigator/small group and larger team awards. Larger awards must focus on the creation of computational codes and associated experimental/ computational databases by fully integrated teams, combining the skills of experts in materials theory, modeling, computation, synthesis, characterization, and processing/fabrication. The research may involve the development of new ab initio theory, mining data from both experimental and theoretical databases, performing advanced in situ/operando characterization to generate the specific parameters needed to validate computational models, and well-controlled synthesis to confirm the predictions of the codes. Smaller, single investigator or small group awards should address specific computational developments or techniques that can add functionality/capabilities to standard codes.

This effort is part of the DOE BES research related to the Materials Genome Initiative for Global Competitiveness as well as the DOE Office of Science Exascale activities. BES funded three large team Computational Materials Sciences awards in FY 2015 and two additional large team 2 awards in FY 2016. Additional information on these awards can be found at the website listed in the references below. See the Summary Criteria section for more information on excluded research areas for this funding opportunity.

Submission deadline for pre-applications: Dec. 21, 2018
Submission deadline for application: Feb. 28, 2019

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