Related papers: Molecular transport calculations with Wannier func…

A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…

The transport properties of junctions composed of a central region tunnel-coupled to external electrodes are frequently studied within the single-impurity Anderson model with Hubbard on-site interaction. In the present work, we supplement…

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…

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 present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…

The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…

Theories describing electrical transport in semiconductor superlattices can essentially be divided in three disjoint categories: i) transport in a miniband; ii) hopping between Wannier-Stark ladders; and iii) sequential tunneling. We…

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…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

In this work we exploit the integrability of the two-lead Anderson model to compute transport properties of a quantum dot, in and out of equilibrium. Our method combines the properties of integrable scattering together with a…

Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…

For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…

We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…

Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

In transport experiments the quantum nature of matter becomes directly evident when changes in conductance occur only in discrete steps, with a size determined solely by Planck's constant h. The observations of quantized steps in the…

We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…

Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…

The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…