New computational method combines modern density functional with adaptive algorithm to predict semiconductor properties

Semiconductors are central to modern technology. They are used in computer chips, solar cells, sensors, LEDs and communication devices. Before researchers make new semiconductor materials in the lab, they often test them first using quantum mechanical simulations. One of the main tools for this work is density functional theory, or DFT, a computer-modeling method that skips tracking every single electron and instead uses their overall cloud density to quickly calculate a material's atomic structure and energy.

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