Related papers: Linear Algebraic Calculation of Green's function f…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
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…
Flexible boundary condition methods couple an isolated defect to bulk through the bulk lattice Green's function. The inversion of the force-constant matrix for the lattice Green's function requires Fourier techniques to project out the…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green's function based on the…
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
A linear scale method for calculating electronic properties of large and complex systems is introduced within a local density approximation. The method is based on the Chebyshev polynomial expansion and the time-dependent method, which is…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realistic systems. We demonstrate that with appropriate…
Green's function plays a significant role in both theoretical analysis and numerical computing of partial differential equations (PDEs). However, in most cases, Green's function is difficult to compute. The troubles arise in the following…
We consider linear second order differential equation y''= f with zero Dirichlet boundary conditions. At the continuous level this problem is solvable using the Green function, and this technique has a counterpart on the discrete level. The…
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons of the system are strongly correlated. However, for the GFCC…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
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 shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…