相关论文: First-principles calculation method for electron t…

We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…

We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…

Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…

Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…

We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…

We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…

We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…

While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…

In this paper, we develop a class of high order conservative semi-Lagrangian (SL) discontinuous Galerkin (DG) methods for solving multi-dimensional linear transport equations. The methods rely on a characteristic Galerkin weak formulation,…

We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…

A coupled quantum-classical model describing the transport of electrons confined in nanoscale semiconductor devices is considered. Using the subband decomposition approach allows to separate the transport directions from the confinement…

Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…

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…

We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…

In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…

We employ the Wigner function formalism to simulate partially coherent, dissipative electron transport in biased semiconductor superlattices. We introduce a model collision integral with terms that describe energy dissipation, momentum…

Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…

In this paper the Boltzmann equation describing the carrier transport in a semiconductor is considered. A modified Chapman-Enskog method is used, in order to find approximate solutions in the weakly non-homogeneous case. These solutions…

A classical problem in acoustic (and electromagnetic) scattering concerns the evaluation of the Green's function for the Helmholtz equation subject to impedance boundary conditions on a half-space. The two principal approaches used for…

A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…