相关论文: Nested Dissection Solver for Transport in 3D Nano-…

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…

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…

We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…

We apply the non-equilibrium Green function (NEGF) method to microscopically evaluate fission cross sections for the neutron induced $^{235}$U$(n,f)$ reaction. While the model space was restricted only to seniority zero configurations in…

This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine…

In this paper, we develop a nested hybridizable discontinuous Galerkin (HDG) method to numerically solve the Maxwell's equations coupled with the hydrodynamic model for the conduction-band electrons in metals. By means of a static…

We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…

Expansion many-body methods correspond to solving complex tensor networks. The (iterative) solving of the network and the (repeated) storage of the unknown tensors requires a computing power growing polynomially with the size of basis of…

We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…

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…

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…

The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…

The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…

The HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare the HF-GKBA to exact results for a variety of systems with long and short-range interactions,…

We describe the numerical modeling of current flow in graphene heterojunctions, within the Keldysh Landauer Non-equilibrium Green's function (NEGF) formalism. By implementing a $k$-space approach along the transverse modes, coupled with…

We develop a novel iterative solution method for the incompressible Navier-Stokes equations with boundary conditions coupled with reduced models. The iterative algorithm is designed based on the variational multiscale formulation and the…

The theory of Nonequilibrium Green functions (NEGF) has seen a rapid development over the recent three decades. Applications include diverse correlated many-body systems in and out of equilibrium. Very good agreement with experiments and…

State-of-the-art industrial semiconductor device modeling is based on highly efficient Drift-Diffusion (DD) models that include some quantum corrections for nanodevices. In contrast, latest academic quantum transport models are based on the…

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…

This paper presents a novel {\em Interpolated Factored Green Function} method (IFGF) for the accelerated evaluation of the integral operators in scattering theory and other areas. Like existing acceleration methods in these fields, the IFGF…