Related papers: First-principles transport calculation method base…
In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…
The fully self-consistent non-equilibrium Green functions (NEGFs) approach to the quantum transport is developed for the investigation of one-dimensional nano-scale devices. Numerical calculations performed for resonant tunneling diodes…
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 an interacting…
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…
We present a theoretical framework for the calculation of charge transport through nanowire-based Schottky-barrier field-effect transistors that is conceptually simple but still captures the relevant physical mechanisms of the transport…
By decoupling the geometric from the dynamical contributions in the scattering processes, we develop a method to compute the scattering matrix of electrons in a one-dimensional coherent conductor connected to two electrodes. In particular,…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
Building on the many existing algorithms for calculating the DC transport properties of quantum tight-binding models, we develop a systematic approach that expresses finite frequency observables in terms of the stationary Green's function…
A single-time quantum transport equation, which includes effects beyond the quasiparticle approximation, is derived for Fermi-systems in the framework of non-equilibrium real-time Green's functions theory. Ternary correlations are…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
Resonant electron transport through a mesoscopic region (quantum dot or single molecule) with electron-phonon interaction is considered at finite voltage. In this case the standard Landauer-B\"uttiker approach cannot be applied. Using the…
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…
The nonequilibrium Green's function formalism provides a versatile and powerful framework for numerical studies of nonequilibrium phenomena in correlated many-body systems. For calculations starting from an equilibrium initial state, a…
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 investigate transport properties of gate-all-around Si nanowires using non-equilibrium Green's function technique. By taking into account of the ionized impurity scattering we calculate Green's functions self-consistently and examine the…
We develop a finite-element technique that allows one to evaluate correction of the order of $G_Q$ to various transport characteristics of arbitrary nanostructures. Common examples of such corrections are weak localization effect on…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
Electronic transport in nanodevices is commonly studied theoretically and numerically within the Landauer-B\"uttiker formalism: a device is characterized by its scattering properties to and from reservoirs connected by perfect semi-infinite…
We present and review an efficient method to calculate the retarded Green's function in multi-terminal nanostructures; which is needed in order to calculate the conductance through the system and the local particle densities within it. The…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…