TY  - JOUR
AU  - Greuling, A.
AU  - Rohlfing, M.
AU  - Temirov, R.
AU  - Tautz, F.S.
AU  - Anders, F.B.
TI  - Ab initio study of a mechanically gated molecule: From weak to strong correlation
JO  - Physical review / B
VL  - 84
IS  - 12
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-16344
SP  - 125413
PY  - 2011
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000294566200016
DO  - DOI:10.1103/PhysRevB.84.125413
UR  - https://juser.fz-juelich.de/record/16344
ER  -