Berlin 2015 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 114: Transport: Molecular Electronics (jointly with CPP, HL, MA, O)
TT 114.10: Talk
Friday, March 20, 2015, 12:00–12:15, H 0110
Hierarchical Quantum Master Equation Approach to Vibrationally Coupled Electron Transport in Single-Molecule Junctions — •Christian Schinabeck1, Rainer Härtle2, and Michael Thoss1 — 1Institut für Theoretische Physik, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany — 2Institut für Theoretische Physik, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1, D-37077 Göttingen, Germany
We investigate vibrationally coupled transport in single-molecule junctions using the hierarchical quantum master equation (HQME) approach [1-3]. This method allows a systematic convergence of the reduced dynamics of open quantum systems beyond the traditional Markovian rate equations. Within the HQME framework, two different approaches are presented and compared, which describe the vibrational degrees of freedom as part of the system or the bath, respectively. The methodology is applied to a model molecular junction consisting of a molecular level coupled to fermionic leads as well as a vibrational mode. For this system, the accurate results of the hierarchical quantum master equation approach are compared with Markovian rate equation as well as fourth-order time-nonlocal master equation calculations in different parameter regimes. The convergence properties of the two HQME approaches are analyzed in detail.
[1] Y. Tanimura et al., J. Phys. Soc. Jpn. 75, 082001 (2006).
[2] F. Jiang et al., Phys. Rev. B 85, 245427 (2012).
[3] R. Härtle et al., Phys. Rev. B 88, 235426 (2013).