Predictive Theory and Modeling


Research Leading to Predictive Theory and Modeling for Materials and Chemical Sciences

BES supports fundamental research to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels and fundamental research which provides the foundations for new energy technologies relevant to DOE's missions in energy, environment and national security. The research disciplines that the BES program supports - materials sciences and engineering, chemistry, geosciences, and aspects of physical biosciences - are those that discover new materials and design new chemical processes. These disciplines touch virtually every aspect of energy resources, production, conversion, transmission, storage, efficiency, and waste mitigation. Representative examples include the development of light weight materials and more efficient combustion for transportation, the discovery of new materials and electrochemistries for energy storage, more efficient conversion of solar energy to electricity and fuels, and broadening the science basis for advanced nuclear energy systems.

For FY 2012, BES has an interest in enhancing support for research which could lead to a theory/modeling design paradigm, validated through experiment, which could enhance the rate of discovery of new or vastly improved materials, material systems, and chemical processes.

We envision the BES activities will include the development of new software tools and data standards that catalyze a fully integrated approach from material discovery to applications. BES also expects to support research to advance ab-initio methods for materials and chemical processes, provide user friendly software which captures the essential physics and chemistry of relevant systems, and harness the power of modern experimental techniques from free electron lasers, x-ray and neutron scattering facilities, and electron microscopy centers. Sophisticated data mining techniques for both simulated and experimental data will be important to the success of these activities.

As background for this expression of interest, refer to the recently announced Materials Genome Initiative (MGI) [1], BES sponsored workshops held in the past two years [2-4], and the series of BES Basic Research Needs Reports [5]. These workshops have outlined a number of priority research directions for BES related to predictive theory and modeling.

Progress in many energy use-inspired research areas is limited by currently available materials and chemical processes and has the potential to be fundamentally altered by the predictive theory and software capabilities. General research priorities include:

  • Improved ab-initio methods for materials science and chemical processes,
  • Methods which span length and time scales to connect atomistic and continuum theories/models,
  • Support for user friendly software development and associated data repositories, and
  • Validation of software through experiment, including the development of needed tools.

Representative Technical Areas of Interest

Within the general research priorities described above, there are specific areas of interest that represent the type of projects that would meet the criteria of this expression of interest. These are representative examples only, not an exhaustive list. The proposed work should be coupled to any of the energy-use inspired research areas.

Electron Correlation : Many materials of importance to BES goals contain localized electrons which are not well described by the widely used Density Functional Theory (DFT). This includes oxide superconductors, magnetic materials, and photocatalysts. We anticipate support for projects which improve the description of these materials through the implementation and further development of ab-initio methods.

Excited States : Excited electronic states, and their coupling to the environment, play a critical role in many energy related processes. Improved descriptions of excited states would impact photovoltaic materials, exciton transport in organic semiconductors, and light absorption in photo-catalysts. They would also provide a fundamental understanding of chemical reactivity enabling validated theories, models and computational tools for predicting rates, products, and dynamics of chemical processes involved in energy utilization and transformations. Thus, we anticipate support for projects which lead to improved descriptions of excited states.

Multiple Length and Time Scales : Extending the length and time scale for material properties and dynamical processes is important. New methods are required for mechanical properties, ductility, grain boundaries, radiation damage, and fatigue and for the design and synthesis of fuels and chemicals, the understanding of interfacial- and electro-chemistry, and bio-inspired materials. Projects which couple length scales, advance multi-scale modeling, or extend the time scale for dynamical simulations would be appropriate.

Transport : It remains a challenge to describe electron and ion transport quantitatively, especially in nanometer-sized materials. Proper descriptions would have important implications for the photovoltaic conversion of sunlight to fuels or electricity and electrochemical energy storage. Further a fundamental understanding of non-equilibrium and driven processes is important. Projects which advance the theoretical understanding of non-equilibrium effects in transport or provide validated algorithms for transport properties would be appropriate.

Novel Approaches : BES is interested in significantly accelerating the transition from optimization of materials based on performance-property correlations to optimization of materials based on their desired functionality. Efforts that utilize simulation and digital data in novel ways, such as "inverse design", "genetic algorithms" or scanning large data sets including those with mixed theoretical and experimental data would be appropriate.

Coupling Chemistry and Turbulent Flow: BES is interested in the fundamental science associated with the interaction of complex chemistry and turbulent flow that currently limits our ability to simulate combustion processes. Of particular note are two central issues that have been identified as required to advance the state of the art for predictive simulation of internal combustion engines: the dynamics of fuel-injection sprays and stochastic combustion processes.

Estimated Funding

It is expected that BES will provide up to $12 million per year for the following three activities:

Small groups or single investigators : Awards, for up to 3-years, for projects that address one or more of the following:

  • Develop advanced algorithms and software
  • Illustrate design methodology with the potential to significantly reduce materials development time
  • Provide experimental validation of software, including the development of enhanced experimental capabilities

"Glue" funding : Awards, for up to 3-years, will be made to support collaborations between funded BES activities through shared postdoctoral staff, short-term exchange of principal investigators, capability development, and related activities to:

  • Better link experimental research to theory research to establish validated software
  • Link theory/experimental efforts to bring existing software to a level that would allow the software to be used by a broader group of scientists and engineers, including use in materials or chemistry development activities.

Centers for materials or chemical sciences software innovation : Up to 4 awards, each funded at a maximum of $2M per year for 3 years, for research and supporting activities that will:

  • Develop new and/or vastly improved integrated open-source software and algorithms
  • Serve as a repository for software developed that will be available for general users
  • Serve as a repository for digital data, both experimental and computational

Center applications may request up to an additional $1M for equipment acquisition beyond research support for the first year (i.e., a total of up to $3M for the first year only). For center awards, a 2-year extension of the initial 3-year award will be considered for a total of a 5-year performance period. Out-year funding will depend upon suitable progress and the availability of appropriated funds. Funding for the final two years is contingent upon satisfactory completion of a progress review during the third year of the project. Applications should present a balanced scientific and technical agenda that significantly facilitates large-scale community involvement and creates useable and sustainable tools. Centers are to be "virtual" in the sense that no funding will be provided for the construction of new facilities or improvements to existing laboratory/computational/office space.


Pre-applications are required and must be submitted by March 1, 2012.

The cover page for the preliminary proposal must identify a lead Principal Investigator (PI) and any additional senior investigators, including their institution, address, telephone and email address. TO HELP WITH THE EXCEEDINGLY SHORT TURN AROUND ANTICIPATED, THE COVER PAGE MUST FOLLOW THE FORMAT DESCRIBED AT THE END OF THIS DOCUMENT. Preliminary proposals (exclusive of the cover page, list of referenced literature, CVs and estimated budget) are limited to a maximum of 3 pages (5 pages for the Software Centers). No appendices are allowed. The 3 page document should include the following information:

  • Scientific or technical problem to be addressed
  • Description of how the funds will advance the goals of predictive theory and modeling
  • Identify the lead PI and other senior investigators, and describe clearly the role each will play in the project.
  • For centers - a management plan including any professional staff and capability needs

Additional pages should provide:

  • An estimate of the total budget for the project and yearly budget details, including how the funding would be distributed among participants, hardware costs, and the estimated annual effort for the lead PI and senior investigators.
  • A one page CV for each of the key members of the team, listing in particular five relevant publications (including titles).
  • Current and pending funding sources for each member of the team.

The timeline for the applications is as follows.

  • Preliminary proposals must be submitted electronically as a PDF attachment by sending an email with the subject line EOI2012-lastname-firstname-institution (no spaces) to by 5:00 PM EST, March 1, 2012. Proposals from DOE National Laboratories must be submitted through the Laboratory official responsible for overall BES program coordination for Materials Sciences and Engineering and Chemical Sciences, Geosciences, and Biosciences programs.
  • On or about March 15, 2012, the review of preliminary proposals will be completed, and the successful PIs will be notified.
  • Only encouraged projects are eligible to submit full proposals. Formal applications must be submitted through by5:00 PM, EST, May 10, 2012 to be accepted for merit review and funding in Fiscal Year 2012. Details on how to apply for a grant can be found at
  • National Laboratory applications must be submitted with an FWP through the Searchable FWP system. Details on the preparation of a review document can be found on our website at projects will be announced on or about June 15, 2012. All awards are contingent upon the availability of funds and programmatic priorities.

Review Criteria

All proposals submitted to BES undergo Peer Review: view of this special focus, review of the proposals is based on the standard DOE criteria applicable to all DOE proposals (10 CFR 605) and additional factors relevant for achieving the goals of the initiative (see bullets below).

Scientific and/or technical merit of the project

  • What is the scientific or technical challenge being addressed?
  • What influence might the results of the proposed project have on the direction, progress and thinking for predictive materials and chemistry theory and modeling?
  • What is the relationship of the proposed project to existing DOE/BES-funded projects?
  • What is the likelihood of achieving valuable results?
  • What modular theoretical and computational or experimental tools will be developed and who will have access to such tools? Do the researchers articulate a willingness to openly share the executable computational or experimental capabilities on which their effort is based, and adopt center-suggested protocols for common formats for data repository and interchange?
  • Do the researchers articulate a willingness to openly share the experimental capabilities and/or executable computational capabilities on which their effort is based, and adopt center-suggested protocols for common formats for data repository and interchange?
  • Is the project synergistic with appropriate experimental or theoretical efforts?
  • Does the project lead to new capabilities, algorithms and/or software that will be made available to the broader community?

Appropriateness of the proposed method or approach

  • Are the methods and approaches to be used in the conduct of proposed research technically sound and feasible? Are they innovative?

Competency of the personnel and adequacy of proposed resources

  • How strong is the background, past performance, and potential of investigators for successful execution of the proposed project?
  • Are the facilities available adequate?
  • What type of computational resources (cycles, memory, storage, visualization and networking, Office of Science computational user facilities) or experimental instrumentation will be required and are these available for the research?

Reasonableness and appropriateness of the proposed budget

  • Is the proposed budget reasonable and appropriate? To what extent are specific budget items justified?
  • Are there any excessive or inappropriate budget items requested?

For centers only:

  • Does the project present a sound, clearly articulated management plan? Does this plan include mechanisms for assessing scientific and technical progress and making resource allocation decisions?
  • Does the management plan present active mechanisms for fostering communications and developing collaborations with the broader community? How will the results of the project be disseminated?
  • Does the proposal articulate a good strategy for leveraging single-investigator, small-group or single investigator collaborative (glue) efforts?

Additional Resources

1. Materials Genome Initiative for Global Competitiveness

2. Discovery in Basic Energy Sciences: The Role of Computing at the Extreme Scale, Edited by G. Galli and T. Dunning (2010). Computational Materials Sciences and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science, Edited by G. Crabtree, S. Glotzer, B. McCurdy and J. Roberto (2011). Research Needs and Impacts in Predictive Simulation of Internal Combustion Engines (PreSICE),

5. Basic Research Needs Reports.

For more information please contact Dr. James Davenport (Program Manager, Theoretical Condensed Matter Physics ) or Dr. Mark R. Pederson, (Program Manager, Computational and Theoretical Chemistry, )


To ensure confirmation of receipt and review of your preapplication, the cover page for your application must adhere exactly to the format on this page as this information will be loaded into a dabatase. Use small font if necessary to fit to one page or one line. Spaces between lines are optional. Full first names are preferred but initials are acceptable.

The subject line on the email should be: EOI2012-lastname-firstname-institution (no spaces). The preapplication file name must be EOI2012-lastname-firstname-institution.pdf (no spaces) and be in PDF format. The required format is shown between the stars (*) below. The stars should not be included.



Title_of_Preapp:[Short title preapplication - Brackets are optional, title must fit on one line]

Primary_Point_of_Contact:[Lastname,Firstname; email_address]

Principal_Investigator:[Lastname,Firstname; email_address]

Principal_Investigator_Institution:[Name of Institution]

Type_of_Preaplication:[SGSI, GLUE, or CENTER - insert only one of these]

Proposed_Annual_Budget:[Dollar Amount]

Other_Funded_Investigator:[Lastname1,Firstname1; email_address; name of institution]

Other_Funded_Investigator:[Lastname2,Firsname2; email_address; name of institution]

Other_Funded_Investigator:[LastnameN,FirstnameN; email_address; name of institution]

Unfunded_Participant:[Lastname1,Firstname1; email_address; name of institution]

Unfunded_Participant:[Lastname2,Firstname2; email_address; name of institution]

Unfunded_Participant:[LastnameM,FirstnameM; email_address; name of institution]

Number_of_Post_Docs:[ N per year]

Number_of_Grad_Students:[ M per year]

Key_Information1: [Must fit on one Line]





Unfunded participants could be proposed advisory board participants or collaborators.

Key Information is optional, but might provide, for example, keywords related to subject matter.

Frequently Asked Questions

Q: Will receipt of my preapplication be acknowledged?

A: Yes. If you do not receive a response within 2 days of the submission deadline contact James Davenport or Mark Pederson

Q: Can private companies apply?

A: Yes

Q: Can other government agencies apply?

A: Yes. If a pre-application is encouraged from another government agency or another agency's research laboratory, special instructions for submitting a full application will be provided.

Q: Can universities apply?

A: Yes

Q: Is an experimental component required?

A: No. But a path to test the accuracy of the theory/modeling must be identified.

Q: Are there any guidelines on the expected size of awards?

A: No guidance other than what might be gleaned from the Expression of Interest.

Q: Is there a limit on the number of preapplications or proposals in which I can participate?

A: No

Q: Must the format of the cover page exactly follow the guidelines?

A: Yes. Researchers that cut and paste the template from the EOI seem to have no problems with their submission.

Q: Do unfunded participants have to provide current and pending support?

A: No.

Q: Does the address and phone number have to be on the cover page?

A: No. Apologies for the confusion on this point.

Q:Is the GLUE option a reasonable way to promote interagency collaborations?

A: Per the EOI, glue funds are intended to couple BES-funded activities. It would be more appropriate to consider the SGSI option for new BES applicants.