Researchers in the Gagliardi Group at the University of Chicago have developed a powerful new computational method that bridges chemistry and physics to better explain how quantum effects drive transport properties in complex materials, from high-temperature superconductors to solar cell semiconductors. Led by Prof. Laura Gagliardi, the work introduces a unified framework that captures both local electronic behavior and global charge transport.
The study, first authored by Daniel King and co-first authored by Bhavnesh Jangid, builds on the Localized Active Space (LAS) framework originally developed by Matthew Hermes and demonstrates how this new approach can accurately model challenging systems such as hydrogen chains and p–n junctions, key components of modern electronic and energy technologies. Published in Nature Communications, the research provides a new toolkit for understanding, and ultimately designing, materials with extraordinary quantum-driven properties.
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