加州理工学院和耶鲁大学的研究团队取得重要突破，开发出一种能够在真实材料中精确计算Kondo效应的新方法1。Kondo效应是指磁性原子嵌入金属中时出现的一种量子现象，该新方法直接使用材料的真实原子和电子结构进行计算，而非依赖传统的简化模型，使计算精度相比传统方法提高了至多两个数量级1。
这项研究成果已发表在《Science》期刊2026年第393卷第6810期1。研究由耶鲁大学的Linqing Peng（博士学位'25）和Tianyu Zhu主持，加州理工学院化学系教授、理论化学中心主任Garnet Chan担任高级作者1。研究人员在七种不同的过渡金属原子中测试了该方法1。该研究由美国空军科学研究办公室、能源部及国家科学基金会资助1，为高温超导体等复杂量子材料的计算机模拟奠定了基础。
Researchers from the California Institute of Technology and Yale University have developed a novel approach to accurately calculate the Kondo effect—a quantum phenomenon that occurs when magnetic atoms are embedded in metals—directly within real materials. 1 Unlike traditional methods that rely on simplified models, this new technique employs the actual atomic and electronic structure of materials, achieving computational accuracy improvements of up to two orders of magnitude. 1
The work, led by senior author Garnet Chan, a professor of chemistry and director of the Center for Theoretical Chemistry at Caltech, and featuring main authors Linqing Peng (Ph.D. recipient in 2025) and Tianyu Zhu from Yale University, was tested across seven different transition metal atoms. 1 The findings have been published in Science journal, Volume 393, Issue 6810, in 2026. 1 This advancement lays crucial groundwork for computer simulations of complex quantum materials, such as high-temperature superconductors, where accurate prediction of the Kondo effect remains essential. 1 The research was supported by funding from the U.S. Air Force Office of Scientific Research, the Department of Energy, and the National Science Foundation. 1
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