机械门控分子的从头算研究：从弱关联到强关联
Ab initio study of a mechanically gated molecule: From weak to strong correlation
摘要：
在扫描隧道显微镜的结中化学接触的分子的电子光谱可以通过针尖缩回来修改。我们结合密度泛函、多体微扰和数值重整化群理论分析了这种效应，同时考虑了电子关联的非定域性和动力学。我们的研究结果，特别是从一个广泛的准粒子共振下面的费米能量的一个狭窄的近藤共振的演变，对应于实验观察。
英文摘要：
The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density functional, many-body perturbation and numerical renormalization group theory, taking into account both the non-locality and the dynamics of electronic correlation. Our findings, in particular the evolution from a broad quasiparticle resonance below to a narrow Kondo resonance at the Fermi energy, correspond to the experimental observations.
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