Related papers: Vibrationally Induced Decoherence in Single-Molecu…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…
Correlation effects in the transport properties of a single quantum level coupled to electron reservoirs are discussed theoretically using a non-equilibrium Green functions approach. Our method is based on the introduction of a second-order…
We discuss the electronic transport through molecules in the Kondo regime. We concentrate here on the influence of molecular vibrations. Two types of vibrations are investigated: (i) the breathing internal molecular modes, where the…
As a step towards a more realistic modeling of vibrations in single-molecule devices, we investigate the effects of charge-dependent vibrational frequencies and anharmonic potentials on electronic transport. For weak phonon relaxation, we…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
The interference pattern of coherent electrons is effected by coupling to the quantized electromagnetic field. The amplitudes of the interference maxima are changed by a factor which depends upon a double line integral of the photon…
We present a Green's function based treatment of the effects of electron-phonon coupling on transport through a molecular quantum dot in the quantum limit. Thereby we combine an incomplete variational Lang-Firsov approach with a…
We present an ab-initio method to simulate the current noise in the presence of electron-vibration interactions in atomic and molecular junctions at finite temperature. Using a combination of nonequilibrium Keldysh Green's function…
We investigate the effect of local electron correlations on transport through parallel quantum dots. The linear conductance as a function of gate voltage is strongly affected by the interplay of the interaction U and quantum interference.…
We discuss the general form of the transmission spectrum through a molec- ular junction in terms of the Green function of the isolated molecule. By introducing a tight binding method, we are able to translate the Green func- tion properties…