Electronic Structure Theory
Using high-performance computing, NREL applies electronic structure theory to design and discover materials for energy applications including physical mechanism studies that determine the material's behavior on an atomistic level.
Learn more about high-performance computing.
Key Research Areas
Materials by Design
NREL leads the U.S. Department of Energy's Center for Next Generation of Materials by Design, which incorporates metastability and synthesizability.
Learn more about the Center for Next Generation of Materials by Design.
Theory of Photovoltaic Materials
Through computational materials science, this area elucidates the physical mechanisms important for photovoltaics.
Learn more about computational materials science.
Materials Database
The database contains a growing body of computed data with particular focus on thermodynamic stability and bandgaps.
Learn more about the NREL Materials Database.
Contact
The Materials Science Center is part of the Materials, Chemical, and Computational Science directorate, led by Associate Lab Director Bill Tumas.
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Last Updated Jan. 29, 2025