Physicists Predict Kondo Effect More Accurately With Quantum Chemistry Methods

Researchers at Caltech and Yale calculated the Kondo effect for seven magnetic impurities in copper using the materials' real electronic structure instead of simplified models. Accuracy improved by up to two orders of magnitude for most elements. The study was published in Science.

• Calculations covered seven transition-metal impurities embedded one at a time in copper
• Accuracy improved up to 100-fold over conventional model-based predictions
• The method adapts quantum chemistry tools to strongly correlated materials
• Results published in Science; led by Linqing Peng and Tianyu Zhu