Related papers: First-principles calculation method for electron t…
Since the initial development of one-dimensional electron gases (1DEG) two decades ago, there has been intense interest in both the fundamental physics and the potential applications, including quantum computation, of these quantum…
To describe the energy transport in the seismic coda, we introduce a system of radiative transfer equations for coupled surface and body waves in a scalar approximation. Our model is based on the Helmholtz equation in a half-space geometry…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
We present an implementation of the ballistic Landauer-B\"uttiker transport scheme in one-dimensional systems based on density functional theory (DFT) calculations within the full-potential linearized augmented plane-wave (FLAPW) method. In…
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
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…
We present here a self consistent solution of quantum transport, using the Non Equilibrium Green's Function (NEGF) method, and magnetization dynamics, using the Landau-Lifshitz-Gilbert (LLG) formulation. We have applied this model to study…
The full Stokes equations are solved by a finite element method for simulation of large ice sheets and glaciers. The simulation is particularly sensitive to the discretization of the grounding line which separates the ice resting on the…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
We present a hybrid particle/grid approach for simulating incompressible fluids on collocated velocity grids. We interchangeably use particle and grid representations of transported quantities to balance efficiency and accuracy. A novel…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
Nonequilibrium electron transport through the Kondo impurity is investigated numerically for the system with twenty conduction-electron levels. The electron current under finite voltage drop is calculated in terms of the `conductance viewed…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
In a recent paper [1] the scattering and transport of excess electrons in liquid argon in the hydrodynamic regime was investigated, generalizing the seminal works of Lekner and Cohen [2,3] with modern scattering theory techniques and…
We study theoretically the transport of the one-dimensional single-channel interacting electron gas through a strong potential barrier in the parameter regime where the spin sector of the low-energy Luttinger liquid theory is gapped by…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…
We simulate the electron transport across the Au(111)-pentacene interface using non-equilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical…
Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between system and baths. At the same time,…