Related papers: Numerically exact, time-dependent study of correla…
We study transport properties of a strongly correlated monoatomic chain coupled to metallic leads. Our system is described by tight binding Hubbard-like model in the limit of strong on-site electron-electron interactions in the wire. The…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
A toy statistical model which mimics localized-to-itinerant electron transitions is introduced. We consider a system of two types of charge carriers: (1) localized ones, and (2) itinerant ones. There is chemical equilibrium between these…
We propose an effective field theory describing the time dependent fluctuations of electrons in conducting systems, generalizing the well known kinetic theory of fluctuations. On several examples, we show its equivalence, (when quantum…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…
We numerically investigate the transport properties of disordered interacting electrons in three dimensions in the metallic as well as in the insulating phases. The disordered many-particle problem is modeled by the quantum Coulomb glass…
Hartree-Fock atom in a strong electric static field is considered. It is demonstrated that exchange between outer and inner electrons, taken into account by the so-called Fock term affects strongly the long-range behavior of the inner…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
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…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
This article surveys the physics of systems proximate to Mott insulators, and presents a classification using conventional and topological order parameters. This classification offers a valuable perspective on a variety of conducting…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
An electron transport is studied in the system which consists of scanning tunneling microscopy-single molecule magnet-metal. Due to quantum tunneling of magnetization in single-molecule magnet, linear response conductance exhibits stepwise…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
The many electron correlated scattering (MECS) approach to quantum electronic transport was investigated in the linear response regime [I. Baldea and H. Koeppel, Phys. Rev. B. 78, 115315 (2008)]. The authors suggest, based on numerical…
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 influence of external magnetic field $h$ on a static conductivity of Mott-Hubbard material which is described by model with correlated hopping of electrons has been investigated. By means of canonical transformation the effective…
Distributions of electron waiting times have been measured in several recent experiments and have been shown to provide complementary information compared to what can be learned from the electric current fluctuations. Existing theories,…
We present a method to perform stability analysis of nonequilibrium fixed points appearing in self-consistent electron transport calculations. The nonequilibrium fixed points are given by the self-consistent solution of stationary,…