Related papers: Recursive Green's function method for multi-termin…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
The time-dependent transport through a nano-scale device, consisting of a single spin-degenerate orbital with on-site Coulomb interaction, coupled to two leads, is investigated. Various gate and bias voltage time-dependences are considered.…
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…
Computation of the Green's function is crucial to study the properties of quantum many-body systems such as strongly correlated systems. Although the high-precision calculation of the Green's function is a notoriously challenging task on…
The conductance of one-dimensional nano-wires of interacting electrons connected to non-interacting leads is calculated in the linear response regime. Two different approaches are used: a many-body Green function technique and a relation to…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
A Green's function formalism is used to calculate the spectrum of localized modes of an impurity layer implanted within a ferromagnetic thin film. The equations of motion for the Green's functions are determined in the framework of the…
We introduce an efficient parallelization scheme to implement pixel-by-pixel nanophotonic optimization using a Green's function based formalism. The crucial insight in our proposal is the reframing of the optimization algorithm as a…
We study the transport properties of defective single-walled armchair carbon nanotubes (CNTs) on a mesoscopic length scale. Monovacancies and divancancies are positioned randomly along the CNT. The calculations are based on a fast, linearly…
A method is presented in which matrix elements for some processes are calculated recursively. This recursive calculational technique is based on the method of basis spinors.
In calculating Green functions for interacting quantum systems numerically one often has to resort to finite systems which introduces a finite size level spacing. In order to describe the limit of system size going to infinity correctly,…
We establish existence and pointwise estimates of fundamental solutions and Green's matrices for divergence form, second order strongly elliptic systems in a domain $\Omega \subseteq \mathbb{R}^n$, $n \geq 3$, under the assumption that…
In this paper, we build on the work of [T. Hughes, G. Sangalli, VARIATIONAL MULTISCALE ANALYSIS: THE FINE-SCALE GREENS' FUNCTION, PROJECTION, OPTIMIZATION, LOCALIZATION, AND STABILIZED METHODS, SIAM Journal of Numerical Analysis, 45(2),…
We propose a highly efficient numerical method to describe inhomogeneous superconductivity by using the kernel polynomial method in order to calculate the Green's functions of a superconductor. Broken translational invariance of any type…
We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate…
Light transport in superdiffusive media of finite size is studied theoretically. The intensity Green's function for a slab geometry is found by discretizing the fractional diffusion equation and employing the eigenfunction expansion method.…
Green's function provides an inherent connection between theoretical analysis and numerical methods for elliptic partial differential equations, and general absence of its closed-form expression necessitates surrogate modeling to guide the…
Straintronic devices made of carbon-based materials have been pushed up due to the graphene high mechanical flexibility and the possibility of interesting changes in transport properties. Properly designed strained systems have been…