Related papers: Electronic correlation in nanoscale junctions: Com…
The cohesion and conductance of a point contact in a two-dimensional metallic nanowire are investigated in an independent-electron model with hard-wall boundary conditions. All properties of the nanowire are related to the Green's function…
We show how lattice Quantum Monte Carlo can be applied to the electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path-integral formalism and use methods developed within the…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
We investigate the dynamical and steady-state spin response of the nonequilibrium Anderson model to magnetic fields, bias voltage, and temperature using a numerically exact method combining a bold-line quantum Monte Carlo technique with the…
We present optimized implementations of the weak-coupling continuous-time Monte Carlo method defined for nonequilibrium problems on the Keldysh contour. We describe and compare two methods of preparing the system before beginning the…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al…
We present a method for calculating the full counting statistics of a nonequilibrium quantum system based on the propagator noncrossing approximation (NCA). This numerically inexpensive method can provide higher order cumulants for extended…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
We calculate characteristic correlation functions for the Anderson model with additional phonon-assisted coupling to the odd conduction channel. This model describes, for example, the behavior of a molecule embedded between two electrodes…
A modified $GW$ approximation to many - body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects high order connected…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
We study the nonequilibrium spectral function of the single-impurity Anderson model connecting with multi-terminal leads. The full dependence on frequency and bias voltage of the nonequilibrium self-energy and spectral function is obtained…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
Recent experiments about the low temperature behaviour of a Single Wall Carbon Nanotube (SWCNT) showed typical Coulomb Blockade (CB) peaks in the zero bias conductance and allowed us to investigate the energy levels of interacting…
We analyze the effect of electron-phonon coupling on the full counting statistics of a molecular junction beyond the lowest order perturbation theory. Our approach allows to take into account analytically the feedback between the…