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Electronic Structure Theory

An image of multiple, interconnecting red and blue particles

Using high-performance computing, NREL applies electronic structure theory to design and discover materials for energy applications. This includes detailed studies of the physical mechanisms 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.

NREL Materials Database

The database contains a growing body of computed data with particular focus on thermodynamic stability and bandgaps.


The Materials Science Center is part of the Materials and Chemical Science and Technology directorate, led by Associate Lab Director Bill Tumas.