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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


Questaal Software Suite

The Questaal software suite of electronic structure programs answers condensed matter theory questions about solid-state structures.

Learn more about the Questaal software suite.

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


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Last Updated Sept. 24, 2025