Related papers: Modeling inelastic phonon scattering in atomic- an…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
A theoretical study on the weak scattering formulation for flexural waves in thin elastic plates loaded by point-like resonators is reported. Our approach employs the Born approximation and far-field asymptotics of the Green function to…
Inelastic effects arising from electron-phonon coupling in molecular Aharonov-Bohm (AB) interferometers are studied using the nonequilibrium Green's function method. Results for the magnetoconductance are compared for different values of…
We consider the nonequilibrium quantum vibrations of a molecule clamped between two macroscopic leads in a current-carrying state at finite voltages. Our approach is based on the nonequilibrium Green function technique and the…
A model is developed describing the energy distribution of quasi-particles in a quasi-one dimensional, normal metal wire, where the transport is diffusive, connected between equilibrium reservoirs. When an ac bias is applied to the wire by…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
In this paper, we present a mode space method for atomistic non-equilibrium Green's function simulations of armchair graphene nanoribbon FETs that includes electron-phonon scattering. With reference to both conventional and tunnel FET…
The influence of electron--phonon interactions on the dynamics of a quantum dot coupled to a photonic cavity mode is investigated using a nonequilibrium Green's function approach. Within a polaron frame, the self-consistent-Born…
In this paper the scattering rates of electrons in thin free standing GaAs quantum wires in the electric quantum limit are calculated self-consistently taking into account the collisional broadening caused by scattering processes. The…
Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
We study thermoelectric transport through a coherent molecular conductor connected to two electron and two phonon baths using the nonequilibrium Green's function method. We focus on the mutual drag between electron and phonon transport as a…
We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain,…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
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…
Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight…
A Green's function approach to the inclusive quasielastic ($e,e'$) scattering is presented. The components of the nuclear response are written in terms of the single-particle optical model Green's function. The explicit calculation of the…
We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…