Related papers: Electron transport through a diatomic molecule
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…
We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
We present a theory of molecular motors based on the Ehrenfest dynamics for the nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for the current-induced forces. Electron-electron interactions can be systematically…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
We present explicit kinetic equations for quantum transport through a general molecular quantum-dot, accounting for all contributions up to 4th order perturbation theory in the tunneling Hamiltonian and the complete molecular density…
Spin-dependent transport through an interacting single-level quantum dot coupled to ferromagnetic leads with non-collinear magnetizations is analyzed theoretically. The transport properties and average spin of the dot are investigated…
We study the nonlinear cotunneling current through a spinful quantum dot contacted by two superconducting leads. Applying a general nonequilibrium Green function formalism to an effective Kondo model, we study the rich variation in the…
(Dated: July 17, 2017) We calculate the electric charge current flowing through a vibrating molecular nanojunction, which is driven by an ac voltage, in its regime of nonlinear oscillations. Without loss of generality, we model the junction…
A discrete charge transfer in a small tunnel junction where Coulomb interactions are important can excite electron-hole pairs near the Fermi level. We use a simple model to study the associated nonequilibrium properties and found two novel…
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…
Transport through a single molecular conductor is considered, showing negative differential conductance behavior associated with phonon-mediated electron tunneling processes. This theoretical work is motivated by a recent experiment by…
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…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
We investigate nonlinear thermal transport properties of a single interacting quantum dot with two energy levels tunnel-coupled to two electrodes using nonequilibrium Green function method and Hartree-Fock decoupling approximation. In the…
We calculate the time-dependent non-linear transport current through an interacting quantum dot in the single-electron tunneling regime (SET). We show that an additional dc current is generated by the electron-electron interaction by…