Seven magnetic atoms embedded one at a time in copper have given physicists a new way to test whether computers can predict the behavior of real quantum materials without first reducing them to simplified models.
For most of the seven transition-metal impurities, calculations developed by researchers at Caltech and Yale University improved on the accuracy of conventional model-based predictions by as much as two orders of magnitude. The test involved the Kondo effect, a classic quantum problem whose general physics has been understood for decades even though its precise behavior in specific materials has remained difficult to calculate.
That gap between understanding the physics and predicting a real material is what the researchers set out to close. Rather than simplifying the electronic structure of the material before calculating its behavior, the team adapted highly accurate computational techniques originally developed in quantum chemistry to describe molecules.
“It is now possible to predict the properties of some complicated materials purely through computation without referring to experiment,” says Garnet Chan, Bren Professor of Chemistry, director of the Rudolph A. Marcus Center for Theoretical Chemistry at Caltech, and senior author of the study. “These first materials that we have studied are like a baby step, or a prototype problem, along the way to more complex phenomena such as high-temperature superconductors and quantum magnets.”
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