Related papers: First-principles methodology for quantum transport…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
Nonequilibrium electronic transport through a molecular level weakly coupled to a single coherent phonon/vibration mode has been studied for superconducting leads. The Keldysh Green function formalism is used to compute the current for the…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
Quantum transport of strongly correlated fermions is of central interest in condensed matter physics. Here, we present first-principle nonequilibrium Green functions results using $T$-matrix selfenergies for finite Hubbard clusters of…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
We formulate a theoretical framework to describe multiparticle current transport in planar superconducting tunnel junctions with diffusive electrodes. The approach is based on direct solving of quasiclassical Keldysh-Green function…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through a quantum dot…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
A generalized Landauer formula, derived with the methods due to Keldysh, and Baym and Kadanoff, is gaining widespread use in the modeling of transport in a large number of different mesoscopic systems. We review some of the recent…
We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a…
We apply the Keldysh formalism in order to derive a current formula easy to use for a system with many sites, one of which is interacting. The main technical challenge is to deal with the lesser Green function. It turns out that, in the…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an…
A microscopic theory of the transport properties of quantum point contacts giving a unified description of the normal conductor- superconductor (N-S) and superconductor-superconductor (S-S) cases is presented. It is based on a model…
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…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
In this paper, we develop a nonequilibrium theory for transient electron transport dynamics in nanostructures based on the Feynman-Vernon influence functional approach. We extend our previous work on the exact master equation describing the…