DOE Announces Funding for New Center for Computational Materials Sciences at Brookhaven Lab

Gabriel Kotliar enlarge

Gabriel Kotliar, credit Rutgers University

UPTON, NY—The U.S. Department of Energy (DOE) has announced $12 million in funding over the next four years for a new Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy at Brookhaven National Laboratory and Rutgers University. The Center will be led by Gabriel Kotliar, a physicist at Rutgers who holds a part-time position at Brookhaven Lab. With additional partners from the University of Tennessee and DOE's Ames Laboratory, Center scientists will develop next-generation methods and software to accurately describe electronic properties in complex strongly correlated materials, as well as a companion database to predict targeted properties with energy-related application to thermoelectric materials.

"Developing tools to increase our understanding of these most interesting substances could result in the development of important new technologies."

— Gabriel Kotliar, Rutgers University

"Strongly correlated materials pose an outstanding challenge in condensed matter science, as they fall outside the so-called 'Standard Model' of solid state physics," Kotliar said. "Developing tools to increase our understanding of these most interesting substances—ranging from battery materials to nuclear fuels, high-temperature superconductors, and high-performance thermoelectrics (which can be used to convert heat into electricity)—could result in the development of important new technologies."  

The award is one of three announced by DOE today for computational materials science research aimed at integrating theory and computation with experiment to provide the materials community with advanced tools and techniques. The projects are expected to develop open-source, robust, validated, user-friendly software and databases cataloging the essential physics and chemistry of certain classes of materials so the broader research community and industrial scientists can use these resources to accelerate the design of new functional materials. The awards directly support the goals of the Materials Genome Initiative, an effort to reduce the time it takes for laboratory-based discoveries to be deployed as new advanced materials, with the ultimate aim of revitalizing American manufacturing.

materials science research

From the DOE announcement: 

"The goal of this research activity is to leap beyond simple extensions of current theory and models of materials towards a paradigm shift in which specialized computational codes and software, coupled with innovative use of experimental and theoretical data, enables the design, discovery, and development of new materials, and in turn, creates new advanced, innovative technologies. Given the importance of materials to virtually all technologies, computational materials sciences is a critical area in which the United States needs to be competitive in the 21st century through global leadership in innovation." 

Awards were selected from a large number of applications following rigorous peer review of their scientific and technical merit, proposed budget, competency of the team, and management plan.

In addition to developing computational tools, the Brookhaven team will conduct experiments to validate materials-specific predictions using the National Synchrotron Light Source II, a state-of-the-art light source that produces x-rays and other forms of light for assessing physical and chemical properties of materials at the nanometer scale. The team will make use of computing capabilities at three DOE Office of Science User Facilities—the National Energy Research Scientific Computing Center (NERSC) at DOE's Lawrence Berkeley National Laboratory, and the Argonne and Oak Ridge Leadership Computing Facilities located at those national laboratories.

Brookhaven National Laboratory is supported by the Office of Science of the U.S. Department of Energy.  The Office of Science is the single largest supporter of basic research in the physical sciences in the United States, and is working to address some of the most pressing challenges of our time.  For more information, please visit

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