%0 Journal Article
%A Greuling, A.
%A Rohlfing, M.
%A Temirov, R.
%A Tautz, F.S.
%A Anders, F.B.
%T Ab initio study of a mechanically gated molecule: From weak to strong correlation
%J Physical review / B
%V 84
%N 12
%@ 1098-0121
%C College Park, Md.
%I APS
%M PreJuSER-16344
%P 125413
%D 2011
%Z We thank the Deutsche Forschungsgemeinschaft for financial support (Grants RO 1318/6-1, AN 275/6-2, and TA 244/5-2). Computational resources have been provided by the John von Neumann Institut fur Computing (NIC) at the Forschungszentrum Julich.
%X 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 theories taking into account both the nonlocality 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000294566200016
%R 10.1103/PhysRevB.84.125413
%U https://juser.fz-juelich.de/record/16344