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024 7 _ |2 DOI
|a 10.1103/PhysRevB.84.125413
024 7 _ |2 WOS
|a WOS:000294566200016
024 7 _ |2 Handle
|a 2128/10925
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041 _ _ |a eng
082 _ _ |a 530
084 _ _ |2 WoS
|a Physics, Condensed Matter
100 1 _ |0 P:(DE-HGF)0
|a Greuling, A.
|b 0
245 _ _ |a Ab initio study of a mechanically gated molecule: From weak to strong correlation
260 _ _ |a College Park, Md.
|b APS
|c 2011
300 _ _ |a 125413
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440 _ 0 |0 4919
|a Physical Review B
|v 84
|x 1098-0121
|y 12
500 _ _ |3 POF3_Assignment on 2016-02-29
500 _ _ |a 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.
520 _ _ |a 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.
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700 1 _ |0 P:(DE-HGF)0
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773 1 8 |a 10.1103/physrevb.84.125413
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|v 84
|y 2011
|x 1098-0121
773 _ _ |a 10.1103/PhysRevB.84.125413
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856 7 _ |u http://dx.doi.org/10.1103/PhysRevB.84.125413
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