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000016344 084__ $$2WoS$$aPhysics, Condensed Matter
000016344 1001_ $$0P:(DE-HGF)0$$aGreuling, A.$$b0
000016344 245__ $$aAb initio study of a mechanically gated molecule: From weak to strong correlation
000016344 260__ $$aCollege Park, Md.$$bAPS$$c2011
000016344 300__ $$a125413
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000016344 440_0 $$04919$$aPhysical Review B$$v84$$x1098-0121$$y12
000016344 500__ $$3POF3_Assignment on 2016-02-29
000016344 500__ $$aWe thank the Deutsche Forschungsgemeinschaft for financial support (Grants RO 1318/6-1, AN 275/6-2, and TA 244/5-2). Computational resources have been provided by the John von Neumann Institut fur Computing (NIC) at the Forschungszentrum Julich.
000016344 520__ $$aThe 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.
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000016344 7001_ $$0P:(DE-HGF)0$$aRohlfing, M.$$b1
000016344 7001_ $$0P:(DE-Juel1)VDB73384$$aTemirov, R.$$b2$$uFZJ
000016344 7001_ $$0P:(DE-Juel1)128791$$aTautz, F.S.$$b3$$uFZJ
000016344 7001_ $$0P:(DE-HGF)0$$aAnders, F.B.$$b4
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000016344 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.84.125413
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