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.
@article{arxiv.1009.2020,
title = {Ab initio study of a mechanically gated molecule: From weak to strong correlation},
author = {A. Greuling and M. Rohlfing and R. Temirov and F. S. Tautz and F. B. Anders},
journal= {arXiv preprint arXiv:1009.2020},
year = {2015}
}