Related papers: Dielectric screening in extended systems using the…
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…
We report on a theoretical derivation of the electronic dielectric response of semiconductor nanocrystals using a tight-binding framework. Extending to the nanoscale the Hanke and Sham approach [Phys. Rev. B 12, 4501 (1975)] developed for…
In this work we examine the electrostatic screening potential due to a point charge located off-centre in a spherical dielectric cavity. This potential is expanded for the case in which the dielectric constant $\epsilon$ is large, several…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
Luttinger semimetals are three-dimensional electron systems with a parabolic band touching and an effective total spin $J=3/2$. In this paper, we present an analytical theory of dielectric screening of inversion-symmetric Luttinger…
We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested linear problem $\mathcal{E} \delta\rho = b$ to obtain the…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
The screening properties of fullerene molecules are described by means of a continuum model which uses the electronic wavefunctions of planar graphite as a starting point. The long distance behavior of the system gives rise to a…
We measured the local composition and thickness of SiO2-based glass material from diffraction. By using four dimensional scanning transmission electron microscopy (4D-STEM), we obtained diffraction at each scanning point. Comparing the…
We present a numerical study to investigate the conditioning of the plane wave discontinuous Galerkin discretization of the Helmholtz problem. We provide empirical evidence that the spectral condition number of the plane wave basis on a…
Spectroscopic techniques are very essential tools in studying electronic structures, spectroscopic constants and energetic properties of diatomic molecules. These techniques are also required for parametrization of new method based on…
Screening is one of the most important concepts in the study of charged systems. Near a dielectric interface, the ion distribution in a salt solution can be highly nonuniform. Here, we develop a theory that self-consistently treats the…
Relaxing the assumption of "infinite and homogenous background" the dielectric response function of one-dimensional (1D) semiconducting nanowires embedded in a dielectric environment is calculated. It is shown that high-k (higher than…
We present a scaling view of underscreening observed in salt solutions in the range of concentrations greater than about 1M, in which the screening length increases with concentration. The system consists of hydrated clusters of positive…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
In this article, a novel analytical approach is presented for the analysis of electromagnetic (EM) scattering from radially inhomogeneous spherical structures (RISSs) based on the duality principle. According to the spherical symmetry,…
From a consideration of high temperature series expansions in ferromagnets and in spin glasses, we propose an extended scaling scaling scheme involving a set of scaling formulae which express to leading order the temperature (T) and the…
The recently proposed concept of metagrating enables wavefront manipulation of electromagnetic (EM) waves with unitary efficiency and relatively simple fabrication requirements. Herein, two-dimensional (2D) metagratings composed of a 2D…
We show how to describe Coulomb renormalization effects and dielectric screening in semiconductors and semiconductor nanostructures within a first-principles density-matrix description. Those dynamic variables and approximation schemes…
This paper presents high-order integral equation methods for evaluation of electromagnetic wave scattering by dielectric bumps and dielectric cavities on perfectly conducting or dielectric half-planes. In detail, the algorithms introduced…