Related papers: Non-Equilibrium Green Functions in Electronic Devi…
We develop a theory for the nonequilibrium coherent transport through a mesoscopic region, based on the nonequilibrium Green function technique. The theory requires the weak coupling between the central mesoscopic region and the multiple…
Starting from the {\em ab initio} many-body theory of electrons and phonons, we go through a series of well defined simplifications to derive a set of coupled equations of motion for the electronic occupations and polarizations, nuclear…
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 present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
We consider the nonequilibrium quantum vibrations of a molecule clamped between two macroscopic leads in a current-carrying state at finite voltages. Our approach is based on the nonequilibrium Green function technique and the…
We develop nonequilibribrium Green's function based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow…
We investigate the effects of alternating voltage on nonequilibrium quantum systems with localised phonon modes. Nonequilibrium Green's functions are utilised, with electron-phonon coupling being considered with the $GD$ approximation…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
We develop in detail a new formalism [as a sequel to the work of T. Champel and S. Florens, Phys. Rev. B 75, 245326 (2007)] that is well-suited for treating quantum problems involving slowly-varying potentials at high magnetic fields in…
In this work we present a simulation of the semiconductor electrodes of photoelectrochemical (PEC) water splitting cells based on the nonequilibrium Green's function (NEGF) formalism. While the performance of simple PEC cells can be…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
Non-equilibrium Green's functions provide an efficient way to describe the evolution of the energy-momentum tensor during the early time pre-equilibrium stage of high-energy heavy ion collisions. Besides their practical relevance they also…
The Non-Equilibrium Green Function (NEGF) method was established in the 1960's through the classic work of Schwinger, Kadanoff, Baym, Keldysh and others using many-body perturbation theory (MBPT) and the diagrammatic theory for…
We introduce Neural Green's Function, a neural solution operator for linear partial differential equations (PDEs) whose differential operators admit eigendecompositions. Inspired by Green's functions, the solution operators of linear PDEs…
Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is important for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling EL processes in…
Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Resonant electron transport through a mesoscopic region (quantum dot or single molecule) with electron-phonon interaction is considered at finite voltage. In this case the standard Landauer-B\"uttiker approach cannot be applied. Using the…
We introduce a quantum dot orbital tight-binding non-equilibrium Green's function approach for the simulation of novel solar cell devices where both absorption and conduction are mediated by quantum dot states. By the use of basis states…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…