Computational Materials Sciences

Funding Agency:
Department of Energy


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 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.


  • Required Pre-Application: Dec. 21, 2018
  • Application: Feb. 28, 2019

Agency Website

Eligibility Requirements

All types of applicants are eligible to apply, except FFRDC Contractors, and nonprofit organizations described in section 501(c)(4) of the Internal Revenue Code of 1986 that engaged in lobbying activities after December 31, 1995.

Individuals with the skills, knowledge, and resources necessary to carry out the proposed research as a Principal Investigator (PI) are invited to work with their organizations to develop an application for assistance. Individuals from underrepresented groups as well as individuals with disabilities are always encouraged to apply for assistance.

The Lead PI must be employed or have an agreement in place to be hired by the lead organization. An individual may not be named as the Lead PI on more than one application. 



Amount Description

DOE anticipates two kinds of awards, Large team awards (usually multi-institutional) and Individual/small group awards (1 or a few investigators). The award size will depend on the merit review, the number of meritorious applications, and the availability of appropriated funds.

Individual/Small Group Awards: Ceiling: $750,000 per year; Floor: $200,000 per year

Large Team Awards: Ceiling: $2,000,000 per year; Floor: $750,000 per year

Research grant awards are expected to be made for a period of up to four years as befitting the project. For renewal proposals, DOE may consider limited-term renewal awards to allow for the completion of research projects and orderly closeout of CMS renewals that do not merit longterm continued support. The duration of such awards would not exceed two years.

Funding Type





Engineering and Physical Sciences

External Deadline

December 21, 2018