As part of the Materials Genome Initiative (MGI) announced last summer, the Department of Energy (DoE), through its Basic Energy Sciences (BES) program, this week unveiled a new Predictive Theory and Modeling program, seeking “research [that] could lead to a theory/modeling design paradigm, validated through experiment, [that] could enhance the rate of discovery of new or vastly improved materials, material systems, and chemical processes.” What’s interesting is that this solicitation contains opportunities for computing researchers.

According to the announcement:

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…

 

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 (following the link):

 

• 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.

DoE is planning to provide up to $12 million per year for the following three types of 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

To learn more about this funding opportunity, check out the full solicitation.

(Contributed by Erwin Gianchandani, CCC Director)