Published: May 21, 2015

2015 ALCC award (ASCR Leadership Computing Challenge (ALCC))

Alex Zunger from University of Colorado at Boulder received 10,000,000 processor hours for the research proposal entitled “Introducing carriers and control polaronic states in energy-related complex solids”.

Research Summary: Most energy relevant technologies are based on materials with specialized properties, which tend to exist in specific materials, and no others. For transport-based devices, one needs stable, low cost materials having superior electronic transport properties needed in photovoltaics, photocatalysis, flat panel and touch screen technology. Finding materials with these special properties is a leading challenge in establishing efficient energy technologies.

This project supports research to identify, out of a huge number of possibilities, which materials have the specific properties needed for transport based energy technologies. This project combines advanced Quantum Theory of Matter with fast and efficient supercomputers to screen a large material space. Specifically, this project will screen for the ability of the material (a) to ‘allow’ injection of free electrons and holes into it, and (b) permit such charges to freely move through the solid. Interestingly, very few materials have these properties, and testing all of these in the laboratory one at the time is not a tenable proposition. Yet, such materials would unlock efficient solar cells, touch screen and flat panel displays and fast transistors. This research team has developed a computational ‘Litmus Test’ that would identify the compounds most likely to qualify the stringent requirement, and thus enable experimentalists to focus just on the most promising candidates.

About ALCC: The ALCC awards support scientists from industry, academia and national laboratories pursuing scientific and technological research in energy related fields including: Bioenergy, Wind Energy, Solar Energy, Nuclear Energy, Fusion Energy, Engine Efficiency, Turbomachinery Design, High Energy and Particle Physics, Materials Science, Nuclear Physics, and Climate Modeling. For 2015, 43 awards were made totaling 3 billion processor hours.