Related papers: Dielectric screening in extended systems using the…
An expression is derived within the framework of the Debye-H\"uckel approximation for the screening length of a field in a p-type semiconductor taking into account the energy spread of immobile acceptor levels and the density of states tail…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
In this article, we analyse an integral equation of the second kind that represents the solution of $N$ interacting dielectric spherical particles undergoing mutual polarisation. A traditional analysis can not quantify the scaling of the…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
The generalized pseudospectral method is employed for the accurate calculation of eigenvalues, densities and expectation values for the spiked harmonic oscillators. This allows \emph{nonuniform} and \emph{optimal} spatial discretization of…
We develop a numerical approach based on the sinc basis set for first-principles electronic structure calculations in one-dimensional systems. The method exploits the inherent accuracy and non-local character of the sinc functions to handle…
In the present contribution, we apply the double exponential Sinc-collocation method (DESCM) to the one-dimensional time independent Schr\"odinger equation for a class of rational potentials of the form $V(x) =p(x)/q(x)$. This algorithm is…
Zernike polynomials are widely used in optics and ophthalmology due to their direct connection to classical optical aberrations. While orthogonal on the unit disk, their application to discrete data or non-circular domains--such as…
A self-consistent formulation is proposed to generalize the HF scheme with the incorporation of screening effects. For this purpose in a first step, an energy functional is defined by the mean value for the full Hamiltonian, not in a Slater…
An error analysis of trigonometric integrators (or exponential integrators) applied to spatial semi-discretizations of semilinear wave equations with periodic boundary conditions in one space dimension is given. In particular, optimal…
Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional theory (DFT) calculations. However, question still remains…
According to the Schiff theorem, the atomic electrons completely screen the atomic nucleus from an external static electric field. However, this is not the case if the field is time-dependent. Electronic orbitals in atoms either shield the…
Within the well-established optical response function formalism, a new strategy with the central idea of employing the forward-backward stochastic Schr\"{o}dinger equations in a segmented way to accurately obtain the two-dimensional (2D)…
Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…
The Loewner equation (LE) is used to obtain conformal mappings that lead to exact and analytical expressions for several electrostatic properties of realistic quasi-unidimensional nanoelectromechanical systems (NEMS). The LE approach also…
We experimentally demonstrate an approach to scale up quantum devices by harnessing spin defects in the environment of a quantum probe. We follow this approach to identify, locate, and control two electron-nuclear spin defects in the…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
One significant drawback of a spectroscopic ellipsometry (SE) technique is its time-consuming and often complicated analysis procedure necessary to assess the optical functions of thin-film and bulk samples. Here, to solve this inherent…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…