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February 11th, 2012

Towards MGI, DOE allocates $12M for software groups, ‘glue’ funding

Published on February 11th, 2012 | By: Peter Wray

Credit: DOE Basic Energy Sciences.

Friday afternoon, Cyrus Wadia posted a notice on the blog of the White House’s Office of Science and Technology Policy that the DOE is planning on making available $12 million each year for funding several efforts related to the administration’s Materials Genome Initiative.

Wadia points to a new “Expression of Interest” announcement from DOE’s division of Basic Energy Science, in which BES says it “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.”

That could cover a lot of territory, however the BES announcement mentions several (not necessarily exclusive) examples of what it is interested in (note: some of these descriptions have been edited) —

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.

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.

Multiple Length and Time Scales: Projects which couple length scales, advance multi-scale modeling, or extend the time scale for dynamical simulations would be appropriate.

Electron & Ion Transport: Projects which advance the theoretical understanding of non-equilibrium effects in transport or provide validated algorithms for transport properties would be appropriate.

Novel Approaches: 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: 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.

BES also says it plans on dividing up the awards to three categories of projects: 1) Small groups or single investigator awards; 2) “Glue” funding awards (“to support collaborations between funded BES activities through shared postdoctoral staff, short-term exchange of principal investigators, capability development, and related activities; and 3) Centers for materials or chemical sciences software innovation.

Interested? If so, move fast! BES says that preapplications are required and must be submitted by March 1, 2012.

 


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