Chemical physicists quantitatively model electron interactions in real quantum materials

A team of researchers from Caltech and Yale University has developed a new method to accurately quantify the Kondo effect in real materials. The Kondo effect is a quantum phenomenon observed in certain metals where the resistance of the material decreases to a minimum and then increases at a specific temperature, known as the Kondo temperature. This effect occurs when a single magnetic atom is embedded within a metal, causing the electrons in the impurity to interact with the electrons in the bulk metal.

Previous attempts to model the Kondo effect relied on simplified models and could not accurately predict the behavior of specific materials. However, the new technique developed by Linqing Peng and Tianyu Zhu uses the actual atomic and electronic structures of materials to solve the problem directly. This approach, which leverages advanced quantum chemistry technology, allows for a more precise understanding of how resistance changes and the exact temperature at which the Kondo effect occurs for a given impurity in a real material.

The researchers applied their method to seven different transition-metal atoms embedded in copper, achieving predictions that were up to two orders of magnitude more accurate than model-based calculations. This breakthrough represents a significant step toward simulating complex quantum materials, such as high-temperature superconductors and quantum magnets, directly through computation without the need for experimental data.

The work opens the door to computationally designing materials with functions emerging from intricate correlated physics, such as high-temperature superconductivity.