Related papers: Electronic correlation in nanoscale junctions: Com…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
An one dimensional model of a Kondo impurity with arbitrary spin in the presence of electronic correlations is solved exactly. The Bethe ansatz equations are obtained for the case of quadratic dispersion. The ground state is studied in the…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
We study the ground-state entanglement properties of nanostructured Kondo systems consisting of a pair of impurity spins coupled to a background of confined electrons. The competition between the RKKY-like coupling and the Kondo effect…
We use a generalized master equation (GME) to describe the nonequilibrium magnetotransport of interacting electrons through a broad finite quantum wire with an embedded ring structure. The finite quantum wire is weakly coupled to two broad…
The nonlinear conductance observed in a quantum point contact is theoretically reproduced for the entire range of applied bias. The single-impurity Anderson model with two reservoirs at different chemical potentials is studied for a…
The transport of fluids at the nanoscale is fundamental to manifold biological and industrial processes, ranging from neurotransmission to ultrafiltration. Yet, it is only recently that well-controlled channels with cross-sections as small…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
The realization of single-molecule electronic devices, in which a nanometer-scale molecule is connected to macroscopic leads, requires the reproducible production of highly ordered nanoscale gaps in which a molecule of interest is…
We analyze the spectrum of the electric-current autocorrelation function (noise power) in the Anderson impurity model biased by a finite transport voltage. Special emphasis is placed on the interplay of non-equilibrium effects and…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
We present an analysis of the transient electronic and transport properties of a nanojunction in the presence of electron-electron and electron-phonon interactions. We introduce a novel numerical approach which allows for an efficient…
Resonant tunnelling through an Anderson impurity is investigated by employing a new perturbation scheme at nonequilibrium. This new approach gives the correct weak and strong coupling limit in $U$ by introducing adjustable parameters in the…
Molecular electronics offers unique scientific and technological possibilities, resulting from both the nanometre scale of the devices and their reproducible chemical complexity. Two fundamental yet different effects, with no classical…
We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as…
In the present work, we calculate the conductance through a single quantum dot weakly coupled to metallic contacts. We use the spin-1/2 Anderson model to describe the quantum dot, while considering a finite Coulomb repulsion. We solve the…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
The single impurity Anderson model (SIAM) is studied within an enhanced non-crossing approximation (ENCA). This method is extended to the calculation of susceptibilities and thoroughly tested, also in order to prepare applications as a…