Related papers: First principles electron transport: finite-elemen…
In this paper we use a splitting technique to develop new multiscale basis functions for the multiscale finite element method (MsFEM). The multiscale basis functions are iteratively generated using a Green's kernel. The Green's kernel is…
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…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
Despite decades of research, the ultimate goal of nanotechnology--top-down manipulation of individual atoms--has been directly achieved with only one technique: scanning probe microscopy. In this Review, we demonstrate that scanning…
We have developed a simulation system for nanoscale high-electron mobility transistors, in which the self-consistent solution of Poisson and Schr\"odinger equations is obtained with the finite element method. We solve the exact set of…
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…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Due to their aspect ratio and wide range of thermal conductivities, nanotubes hold significant promise as heat-management nanocomponents. Their practical use is, however, often limited by thermal resistance introduced by structural defects…
The paper studies a geometrically unfitted finite element method (FEM), known as trace FEM or cut FEM, for the numerical solution of the Stokes system posed on a closed smooth surface. A trace FEM based on standard Taylor-Hood (continuous…
An ab initio Green's function study of the electron transport properties of the selected metal-porphyrin complexes has been performed. Transmission spectra and current-voltage dependence have been calculated for the porphyrin molecule…
At low temperatures when the phonon modes are effectively frozen, photon transport is the dominating mechanism of thermal relaxation in metallic systems. Starting from a microscopic many-body Hamiltonian, we develop a nonequilibrium Green's…
Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
We propose and apply the finite-element discrete variable representation to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard…
Physics-informed neural networks (PINNs) are capable of finding the solution for a given boundary value problem. We employ several ideas from the finite element method (FEM) to enhance the performance of existing PINNs in engineering…
Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…
Discrete ordinate ($S_N$) and filtered spherical harmonics ($FP_N$) based schemes have been proven to be robust and accurate in solving the Boltzmann transport equation but they have their own strengths and weaknesses in different physical…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…