Abstract In semi-classical transport, it has become common practice over the past few decades to use ensemble Monte Carlo methods for simulation of transport in semiconductor devices. This method utilizes particles while still addressing full physics within device, leaving computational difficulties computer. More recently, study quantum mechanical effects devices, have important, and been addr...

The use of ensemble Monte Carlo (EMC) methods for the simulation transport in semiconductor devices has become extensive over past few decades. This method allows utilizing particles while addressing full physics within device, leaving computational difficulties to computer. More recently, study quantum mechanical effects devices, which also strongly affect carrier itself, have important. While...

We present a numerical method in this paper to calculate time-dependent transport properties in mesoscopic systems. This method recursively computes the non-equilibrium Green’s functions (NEGF) in the time domain. In the simulations, we utilize a dynamically allocated data structure to compute current densities in response to input signals of any time duration and arbitrary shape. To demonstrat...

We give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodynamic consideration of a super-system (system plus baths) weakly external super-baths is compared with system its analyze both approaches from the NEGF and argue that latter yields possibility formulation consistent dy...

Through the Non-Equilibrium Green’s Function (NEGF) formalism, quantumscale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF formalism typically requires prohibitive amounts of memory and computation time. Two of the most demanding computational problems for NEGF simulation involve mathemat...

The central computation in atomistic, quantum transport simulation consists in solving the Schrödinger equation several thousand times with non-equilibrium Green’s function (NEGF) equations. In the NEGF formalism, a numerical linear algebra problem is identified related to the computation of a sparse inverse subset of general sparse unsymmetric matrices. The computational challenge consists in ...

The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having weakly ground state. We here provide unifying framework and numerically efficient matrix formulation state-of-the-art non-equilibrium Green's function (NEGF) methods second-Born as well $GW$ $T$-matrix without {\em with} exchange...

The discovery of spin-polarized states at the surface of three-dimensional topological insulators (TI) like Bi2Te3 and Bi2Se3 motivates intense interests in possible electrical measurements demonstrating unique signatures of these unusual states. Here we show that a three-terminal potentiometric set-up can be used to probe them by measuring the voltage change of a detectingmagnet upon reversing...

For a molecule moving near a single metal surface at equilibrium, following von Oppen and coworkers [N. Bode, S. V. Kusminskiy, R. Egger, and F. von Oppen, Beilstein J. Nanotechnol. 3, 144 (2012)] and using a nonequilibrium Green’s-function (NEGF) approach, we derive a very general form of electronic friction that includes non-Condon effects. We then demonstrate that the resulting NEGF friction...