Related papers: A Nested Dissection Approach to Modeling Transport…
We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
Graphene and other nanostructures belong to the center of interest of today's physics research. The local density of states of the graphitic nanocone influenced by the spin-orbit interaction was calculated. Numerical calculations and the…
Photo-induced charge separation in nanowires or molecular wires had been studied in previous experiments and simulations. Most researches deal with the carrier diffusions with the classical phenomenological models, or the static energy…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
Efficient and controlled charge transport in networks of semiconducting single-walled carbon nanotubes is the basis for their application in electronic devices, especially in field-effect transistors and thermoelectrics. The recent advances…
The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…
A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
We investigate a nanoscale dielectric capacitor model consisting of two-dimensional, hexagonal h-BN layers placed between two commensurate and metallic graphene layers using self-consistent field density functional theory. The separation of…
We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation…
We present a novel open-source Python framework called NanoNET (Nanoscale Non-equilibrium Electron Transport) for modelling electronic structure and transport. Our method is based on the tight-binding method and non-equilibrium Green's…
This work develops simulation methods that enable the application of the variational quantum linear solver (VQLS) to simulate quantum transport in nanoscale semiconductor devices. Most previous work on VQLS applications in semiconductor…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…