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A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…

Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…

Multishell helical gold nanowires (HGNs) suspended between semi-infinite electrodes are found to exhibit peculiar electron-conduction properties by first-principles calculations based on the density functional theory. Our results that the…

A unified treatment of the cohesive and conducting properties of metallic nanostructures in terms of the electronic scattering matrix is developed. A simple picture of metallic nanocohesion in which conductance channels act as delocalized…

In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…

Cluster-assembled metallic films show interesting electrical properties, both in the near-to-percolation regime, when deposited clusters do not form a complete layer yet, and when the film thickness is well above the electrical percolation…

We implement a general method for correcting the low-bias transport properties of nanoscale systems within an ab-initio methodology based on linear combinations of atomic orbitals. We show how the typical problem of an underestimated…

A theoretical approach for the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. It consists in a resummation of the dominant Feynman diagrams…

A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…

Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…

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 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 present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…

We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…

On the basis of the Keldysh method of non-equilibrium systems, we develop a theory of electron tunneling in normal-metal/superconductor junctions. By using the tunneling Hamiltonian model (being appropriate for the tight-binding systems),…

We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…

We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…

A new form of gold nanobridges has been recently observed in ultrahigh-vacuum experiments, where the gold atoms rearrange to build helical nanotubes, akin in some respects to carbon nanotubes. The good reproducibility of these wires and…

We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…

We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…