Related papers: Distributed NEGF Algorithms for the Simulation of …
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
This paper introduces a new Windowed Green Function (WGF) method for the numerical integral-equation solution of problems of electromagnetic scattering by obstacles in presence of dielectric or conducting half-planes. The WGF method, which…
A parallel algorithm for the implementation of the recursive Green's function technique, which is extensively applied in the coherent scattering formalism, is developed. The algorithm performs a domain decomposition of the scattering region…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
We derive an improved version of the recursive Green's function formalism (RGF), which is a standard tool in the quantum transport theory. We consider the case of disordered quasi one-dimensional materials where the disorder is applied in…
This paper presents a windowed Green function (WGF) method for the numerical solution of problems of elastic scattering by "locally-rough surfaces" (i.e., local perturbations of a half space), under either Dirichlet or Neumann boundary…
An efficient and compact approach to the inclusion of dissipative effects in Non-Equilibrium Green's Function (NEGF) simulations of electronic systems is introduced. The algorithm is based on two well known methods in the literature,…
We develop a theoretical framework to determine distribution functions in nonequilibrium systems coupled to equilibrium reservoirs, by using the nonequilibrium Green's function technique. As a paradigmatic example, we consider the…
Due to random dopant fluctuations, the device-to-device variability is a serious challenge to emerging nanoelectronics. In this work we present theoretical formalisms and numerical simulations of quantum transport variability, based on the…
Multiple scattering methods are widely used to reduce the computational complexity of acoustic or electromagnetic scattering problems when waves propagate through media containing many identical inclusions. Historically, this numerical…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We propose a general framework for computing Retarded Green's Functions (RGFs) on quantum computers by recasting their evaluation as a problem of circuit differentiation. Our proposal is based on real-time evolution and specifically…
The nonequilibrium Green's function (NEGF) formalism is a powerful tool to study the nonequilibrium dynamics of correlated lattice systems, but its applicability to realistic system sizes and long timescales is limited by unfavorable memory…
Nonequilibrium Green's functions provide a powerful framework for studying quantum many-body dynamics including the laser-induced dynamics in solids. The Non-Equilibrium Systems Simulation package (NESSi) offers an efficient platform for…
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…