Related papers: Ab-initio non-equilibrium quantum transport and fo…

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…

Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…

This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…

Non equilibrium Green's function methods are regularly used to calculate current and charge densities in nanoscale (both molecular and semiconductor) conductors under bias. This method is mainly used for ballistic conduction but may be…

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…

Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…

Radiative heat transfer (RHT) at the nanoscale can vastly exceed the far-field blackbody limit due to the tunneling of evanescent waves, a phenomenon traditionally described by fluctuational electrodynamics (FE). While FE has been…

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…

We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…

We investigate the aspects of the electron transport in the zigzag graphene nanoribbons (ZGNRs) using the non-equilibrium Green's function (NEGF) formalism. The latter is an esoteric tool in mesoscopic physics and using this tool the…

In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…

The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…

The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…

Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…

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…

Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonable computational cost. In this work we present a new…

To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…

We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…