相关论文: First principles electron transport: finite-elemen…

The paper studies a finite element method for computing transport and diffusion along evolving surfaces. The method does not require a parametrization of a surface or an extension of a PDE from a surface into a bulk outer domain. The…

In this work we present a theoretical study of transport properties of a double crossbar junction composed by segments of graphene ribbons with different widths forming a graphene quantum dot structure. The systems are described by a…

We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…

In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…

Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…

We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…

Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…

We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are implemented using the finite-element method with a…

This work is the first step towards understanding thermionic transport properties of graphene/phosphorene/graphene van der Waals heterostructures in contact with gold electrodes by using density functional theory based first principles…

In this article we propose two novel 3D finite element models, denoted method A and B, for electron and hole Drift-Diffusion (DD) current densities. Method A is based on a primal-mixed formulation of the DD model as a function of the…

We present a hybrid framework that couples finite element methods (FEM) with physics-informed DeepONet to model fluid transport in porous media from sharp, localized Gaussian sources. The governing system consists of a steady-state Darcy…

The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…

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…

We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…

A precise domain triangulation is recognized as indispensable for the accurate numerical approximation of differential operators within collocation methods, leading to a substantial reduction in discretization errors. An efficient finite…

The finite element method (FEM) is applied to obtain numerical solutions to a recently derived nonlinear equation for the shallow water wave problem. A weak formulation and the Petrov-Galerkin method are used. It is shown that the FEM gives…

We report a first principles study of spin-transport under finite bias through a graphene-ferromagnet (FM) interface, where FM=Co(111), Ni(111). The use of Co and Ni electrodes achieves spin efficiencies reaching 80% and 60%, respectively.…

Recently, porphyrin units have been attached to graphene nanoribbons (Por-GNR) enabling a multitude of possible structures. Here we report first principles calculations of two prototypical, experimentally feasible, Por-GNR hybrids, one of…

In this paper we consider a class of unfitted finite element methods for discretization of partial differential equations on surfaces. In this class of methods known as the Trace Finite Element Method (TraceFEM), restrictions or traces of…