Related papers: First-principles transport calculation method base…
An open quantum system consists of leads connected to a device of interest. Within the nonequilibrium Green's function technique, we examine the replacement of leads by self-energies in continuum calculations. Our starting point is a…
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,…
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 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…
The method of the quasiclassical Green's function is used to determine the equilibrium properties of one-dimensional (1D) interacting Fermi systems, in particular, the bulk and the local (near a hard wall) density of states. While this is a…
Recent experimental advances probing coherent phonon and electron transport in nanoscale devices at contact have motivated theoretical channel-based analyses of conduction based on the nonequilibrium Green's function formalism. The…
A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with realistic disorder. The energetics and the influence of…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We investigate theoretically nonequilibrium quantum transport in a quantum dot attached to a Majorana bound state. Our approach is based on the Keldysh Green's function formalism, which allows us to investigate the electric current…
We study the non-equilibrium dynamics of a one-dimensional complex Sachdev-Ye-Kitaev chain by directly solving for the steady state Green's functions in terms of small perturbations around their equilibrium values. The model exhibits…
We investigate nonlinear thermal transport properties of a single interacting quantum dot with two energy levels tunnel-coupled to two electrodes using nonequilibrium Green function method and Hartree-Fock decoupling approximation. In the…
In this research work, roll-to-roll chemical vapor deposited graphene device electronic transport properties are benchmarked to elucidate and comprehend mobility degradation in the real-world commercial application of graphene devices.…
In many problems, it is necessary to integrate a transport equation. Here we consider specifically light incident on a horizontally homogeneous foliage ('the canopy'), modeled as a turbid medium. This is often treated by integrating…
Transport of spherical Brownian particles of finite size possessing radii through narrow channels with varying cross-section area is considered. Applying the so-called Fick-Jacobs approximation, i.e. assuming fast equilibration in…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We study a system of two non-interacting quantum wires with fermions of opposite chirality with a point contact junction at the origin across which tunneling can take place when an arbitrary time-dependent bias between the wires is applied.…
Motivated by recent experimental refinements of stellar reaction rates, we establish a non-perturbative Green's function formalism based on the exact solution of the Dyson equation for sub-barrier proton-nucleus resonant scattering. By…