Toward an exact quantum many-body treatment of Kondo correlation in magnetic impurities

• 成果类型: Article
• 署名作者: Zhu, Tianyu; Peng, Linqing; Zhai, Huanchen; Cui, Zhi-Hao; Chi, Runze; Chan, Garnet Kin-Lic
• 署名单位: California Institute of Technology; Yale University
• 刊物名称: SCIENCE
• ISSN/ISSBN: 0036-8075; 1095-9203
• DOI: 10.1126/science.adq7402
• 发表日期: 2026-07-30
• 页码: 522-526
• 关键词: matrix renormalization-group; thermodynamic properties; CONDUCTION ELECTRONS; ANDERSON; energy; state

摘要

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. More broadly, we demonstrate the possibility to start from fully ab initio many-body simulations and push toward the realm of converged predictions.