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A newly developed model may serve as a bridge between quantum mechanical calculations at the atomic scale and devices that could enable next-generation quantum technologies, according to a team of Penn State researchers.

"We established a new computational model for understanding the dynamics of simultaneous structural and electronic processes in functional and , discovering their mesoscale and predicting their functionalities," said Tiannan Yang, an assistant research professor in the College of Earth and Mineral Sciences at Penn State.

The findings, published in the journal npj Computational Materials, represent an advance in the phase-field model—a tool for modeling how the internal structures of materials evolve at the mesoscale, which refers to the size of objects and phenomena occurring between the and those observable by the human eye, such as crystal grains, magnetic domains, junctions, and and devices, the scientists said. Predicting and controlling material behaviors at this spatial scale is critical to translating quantum phenomena into functional devices and systems.

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