Related papers: First-principles Green's-function method for surfa…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
Iterative Green's function, based on cyclic reduction of block tridiagonal matrices, has been the ideal algorithm, through tight-binding models, to compute the surface density-of-states of semi-infinite topological electronic materials. In…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
The single-particle Green's function (GF) of mesoscopic structures plays a central role in mesoscopic quantum transport. The recursive GF technique is a standard tool to compute this quantity numerically, but it lacks physical transparency…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
This paper presents a novel multi-scale method for elliptic partial differential equations with arbitrarily rough coefficients. In the spirit of numerical homogenization, the method constructs problem-adapted ansatz spaces with uniform…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
Relativistic mean field theory is formulated with the Green's function method in coordinate space to investigate the single-particle bound states and resonant states on the same footing. Taking the density of states for free particle as a…
It is shown that the conventional many-body techniques to calculate the Green's functions can be applied to the wide, compressible edge of a quantum Hall bar. The only ansatz we need is the existence of stable density modes that yields a…
We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…
We revisit the volume Green's function integral equation for modelling light scattering with discretization strategies as well as numerical integration recipes borrowed from finite element method. The merits of introducing finite element…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…
We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…
The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…
Representing spectral densities, real-frequency, and real-time Green's functions of continuous systems by a small discrete set of complex poles is an ubiquitous problem in condensed matter physics, with applications ranging from quantum…
This paper presents a novel framework for enclosing solutions of Poisson's equation based on generalized sub- and super-solutions constructed using fundamental solutions. The conventional definition of sub- and super-solutions based on…
Here we review the many aspects and distinct phenomena associated to quantum dynamics on general graph structures. For so, we discuss such class of systems under the energy domain Green's function ($G$) framework. This approach is…
In this paper, we define new unfitted finite element methods for numerically approximating the solution of surface partial differential equations using bulk finite elements. The key idea is that the $n$-dimensional hypersurface, $\Gamma…
We have developed an approach to calculate the single-particle Green function of a one-dimensional many-body system in the strongly localized limit at zero temperature. Our approach, based on the locator expansion, sums the contributions of…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…