Related papers: Modeling inelastic phonon scattering in atomic- an…
The Complex Kohn variational method for electron-polyatomic molecule scattering is formulated using an overset grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense,…
This is a preliminary acount of a theory for Raman scattering by current-carrying molecular junctions. The approach combines a non-equilibrium Green's function (NEGF) description of the non-equilibrium junction with a generalized scattering…
In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…
We consider electron transport in a Kitaev chain connected at its two ends to normal metallic leads kept at different temperatures and chemical potentials. Transport in this set-up is usually studied using two frameworks -- the…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
We use both a perturbative Green's function analysis and standard perturbative quantum mechanics to calculate the decrease in energy and the effective mass for an electron interacting with acoustic phonons. The interaction is between the…
Spectral distribution functions of electron-phonon interaction $\alpha^2F(\omega )$ obtained by ab initio linear--response calculations are used to describe various superconducting and transport properties in a number of elemental metals…
We study electron transport in polycyclic hydrocarbon molecules attached to two semi-infinite one-dimensional metallic electrodes by the use of Green's function formalism. Parametric calculations based on the tight-binding framework are…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
Correlations of ambient seismic or acoustic vibrations are now widely used to reconstruct the impulse response between two passive receivers as if a source was placed at one of them. This provides the opportunity to do imaging without a…
The influence of molecular vibration on the Seebeck coefficient is studied within a simple model. Results of a scattering theory approach are compared to those of a full self-consistent non-equilibrium Green's function scheme. We show, for…
We perform first-principle calculations of electron-nucleus scattering on $^3$He and $^3$H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
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…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
Motivated by the discovery of superconductivity in beta-pyrochlore oxides, we study property of rattling motion coupled with conduction electrons. We derive the general expression of the Green's function of fully anharmonic lattice…