金属中近藤物理的全轨道量子嵌入研究

Tianyu Zhu1,2*†, Linqing Peng1†, Huanchen Zhai1, Zhi-Hao Cui1, Runze Chi1, Garnet Kin-Lic Chan1* The Kondo effect is a prototypical quantum phenomenon arising from the interaction between localized electrons in a magnetic impurity and itinerant electrons in a metallic host. Although this phenomenon has served as the testing ground for quantum many-body methods for decades, the precise description of Kondo physics with material specificity remains challenging. Here, we present a systematic ab initio approach to converge toward an exact zero-temperature electronic treatment of Kondo correlations. Across a series of 3d transition metals, we extracted Kondo temperatures matching subtle experimental trends, with accuracy exceeding that of standard models. We further obtained microscopic insight into the origin of these trends. …