Related papers: Removing all periodic boundary conditions: Efficie…
Accessing intrinsic properties of a graphene device can be hindered by the influence of contact electrodes. Here, we capacitively couple graphene devices to superconducting resonant circuits and observe clear changes in the resonance-…
We apply a computationally efficient approach to study the time- and energy-resolved spectral properties of a two-site Hubbard model using the nonequilibrium Green's function formalism. By employing the iterative generalized Kadanoff-Baym…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
We performed a series of theoretical transport studies on Y-branch electron waveguides which are embedded in mid-size armchair graphene nanoribbons (AGNRs). Non-equilibrium Greens function (NEGF) with different approximations of…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
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…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…
We develop a non-perturbative formulation based on the Green-function quantization method, that can describe spontaneous parametric down-conversion in the high-gain regime in nonlinear optical structures with arbitrary amount of loss and…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
We demonstrate a method to determine energy level degeneracies using non-equilibrium electronic transport through voltage-biased quantum dots. We establish the general validity of this approach using single and double quantum dots in…
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…
The high tunability of the density of states of graphene makes it an ideal probe of quantum transport in different regimes. In particular, the supercurrent that can flow through a non-superconducting (N) material connected to two…
In this paper we study analytically a one-dimensional model for a semiconductor-metal junction. We study the formation of Tamm states and how they evolve when the semi-infinite semiconductor and metal are coupled together. The non-linear…
Electron transport properties of a non-interacting mesoscopic ring sandwiched between two metallic electrodes are investigated by the use of Green's function formalism. We introduce a parametric approach based on the tight-binding model to…
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…
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…
The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…