Dresden 2020 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 84: Molecular Electronics and Photonics (joint session TT/CPP)

CPP 84.1: Talk

Wednesday, March 18, 2020, 18:00–18:15, HSZ 304

Efficient steady state solver for charge transport through single-molecule junctions — •Christoph Kaspar and Michael Thoss — Albert-Ludwigs-Universität, Freiburg, Germany

The steady state is a fundamental property used to describe the non-equilibrium transport of electrons through single-molecule devices. Its rigorous computation requires highly accurate methods such as the hierarchical quantum master equation approach [1,2]. This method gives access to the systematic inclusion of higher-order contributions resulting in the generalization of perturbative master equation approaches. The major disadvantage of calculating the steady state with this method is the excessive requirement of computational resources, e.g. needed for increasing strength of molecule-lead coupling or many molecular degrees of freedom [3,4]. In this contribution, we present an iterative approach enabling the efficient computation of the steady state for the transport through single-molecule junctions. Besides reducing the required computational time, the main benefit is a drastically decreased memory compared to conventional propagation schemes. We demonstrate the efficiency of our iterative approach on the scenario of a single-molecule junction with many system degrees of freedom.
[1] Jin et al., J. Chem. Phys. 128, 234703 (2008)
[2] Schinabeck et al., Phys. Rev. B 94, 201407R (2016)
[3] Hou et al., J. Chem. Phys. 142, 104112 (2015)
[4] Zhang et al., J. Chem. Phys. 147, 044105 (2017)