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

It has been recently shown that a nanostructure composed of a quantum dot surrounded by a quantum ring possesses a set of very unique characteristics that make it a good candidate for future nanoelectronic devices. Its main advantage is the…

We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the…

The effect of chemical doping on the ZSiNRs with Mn as passivating element replacing H atoms at one edge are investigated by first principles calculations.The structures optimized in the typical ferromagnetic and antiferromagnetic coupling…

I formulate a general finite element method (FEM) for self-gravitating stellar systems. I split the configuration space to finite elements, and express the potential and density functions over each element in terms of their nodal values and…

Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…

After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…

We propose a two-scale finite element method designed for heterogeneous microstructures. Our approach exploits domain diffeomorphisms between the microscopic structures to gain computational efficiency. By using a conveniently constructed…

We present and review an efficient method to calculate the retarded Green's function in multi-terminal nanostructures; which is needed in order to calculate the conductance through the system and the local particle densities within it. The…

We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…

The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…

In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…

We report on the investigation of an approach for modelling light transmission through systems consisting of several jointed optical fibres, in which the analytical modelling of the waveguides was replaced by Finite Element Modelling (FEM)…

We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…

This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…

We introduce a novel hybrid methodology combining classical finite element methods (FEM) with neural networks to create a well-performing and generalizable surrogate model for forward and inverse problems. The residual from finite element…

The thermoelectric power factor of hierarchically nanostructured materials is investigated using the nonequilibrium Greens function method for quantum transport, including interactions of electrons with acoustic and optical phonons. We…

Nanoscale hot spots forming tens of nanometers beneath the gate in advanced FinFET and HEMT devices drive heat transport into a non-Fourier regime, challenging conventional (Fourier-based) finite-element (FEM) analyses and complicating…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…

In this article we are going to study the FEM solution to the Density Functional description of Helium. Solving self-consistently including electron-electron repulsion and exchange-correlation effects. This project will be split in four…

The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…