Related papers: An improved Green's function algorithm applied to …
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…
We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…
We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
Non-equilibrium Green's function theory and related methods are widely used to describe transport phenomena in many-body systems, but they often require a costly inversion of a large matrix. We show here that the shift-invert Lanczos method…
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 study electronic quantum transport in graphene nanoribbon (GNR) networks on mesoscopic length scales. We focus on zigzag GNRs and investigate the conductance properties of statistical networks. To this end we use a…
We consider the large scale nonsymmetric algebraic Riccati equation arising in transport theory, where the $n\times n$ coefficient matrices $B, C$ are symmetric and low-ranked and $A, E$ are rank one updates of nonsingular diagonal…
Numerical quantum transport calculations are commonly based on a tight-binding formulation. A wide class of quantum transport algorithms requires the tight-binding Hamiltonian to be in the form of a block-tridiagonal matrix. Here, we…
We present and review an efficient method to calculate the retarded Green's function in multi-terminal nanostructures; which is needed in order to calculate the conductance through the system and the local particle densities within it. The…
The FIND algorithm is a fast algorithm designed to calculate certain entries of the inverse of a sparse matrix. Such calculation is critical in many applications, e.g., quantum transport in nano-devices. We extended the algorithm to other…
We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood…
We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
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 present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with realistic disorder. The energetics and the influence of…
The simulation of quantum transport in nanodevices requires the solution of the Dyson and Keldysh equations, a task dominated by the inversion of massive, block-tridiagonal matrices. While the Recursive Green's Function (RGF) method has…
We propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's function (NEGF) method based on a real-space…
Accurate computation of the Green's function is crucial for connecting experimental observations to the underlying quantum states. A major challenge in evaluating the Green's function in the time domain lies in the efficient simulation of…