Related papers: Dielectric screening in extended systems using the…
We use the optimized trigonometric finite basis method to find energy eigenvalues and eigenfunctions of the time-independent Schrodinger equation with high accuracy. We apply this method to the quartic anharmonic oscillator and the harmonic…
Many man-made objects are characterised by a shape that is symmetric along one or more planar directions. Estimating the location and orientation of such symmetry planes can aid many tasks such as estimating the overall orientation of an…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
Convergence in self-consistent-field cycles can be a major computational bottleneck of density-functional theory calculations. We propose a Resta-like preconditioning method for full-potential all-electron calculations in the linearized…
An uncommon double-ray scenario of light resonant scattering by a periodic metasurface is proposed to provide strong non-specular reflection. The metasurface is constracted as an array of silicon nanodisks placed on thin silica-on-metal…
Electrons in two-dimensional graphene sheets behave as interacting chiral Dirac fermions and have unique screening properties due to their symmetry and reduced dimensionality. By using a combination of scanning tunneling spectroscopy…
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…
During the past few years, metasurfaces have been used to demonstrate optical elements and systems with capabilities that surpass those of conventional diffractive optics. Here we review some of these recent developments with a focus on…
We applied the finite-size scaling method using the B-splines basis set to construct the stability diagram for two-electron atoms with a screened Coulomb potential. The results of this method for two electron atoms are very accurate in…
An initial-boundary value problem for the $n$-dimensional ($n\geq 2$) time-dependent Schr\"odinger equation in a semi-infinite (or infinite) parallelepiped is considered. Starting from the Numerov-Crank-Nicolson finite-difference scheme, we…
We investigate the propagation of electromagnetic waves in stratified anisotropic dielectric-magnetic materials using the integral equation method (IEM). Based on the superposition principle, we use Hertz vector formulations of radiated…
Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…
For atomic thin layer insulating materials we provide an exact analytic form of the two-dimensional screened potential. In contrast to three-dimensional systems where the macroscopic screening can be described by a static dielectric…
We investigate sedimentation of model hard sphere-like colloidal dispersions confined in horizontal capillaries using laser scanning confocal microscopy, dynamical density functional theory, and Brownian dynamics computer simulations. For…
We study the discrete nonlinear Schr\"odinger equation (DNLS) in an annular geometry with on-site defects. The dynamics of a traveling plane-wave maps onto an effective ''non-rigid pendulum'' Hamiltonian. The different regimes include the…
Corrections to elastic moduli, including the effective shear modulus, of a solid neutron star crust due to electron screening are calculated. At any given mass density, the crust is modelled as a body-centred cubic Coulomb crystal of fully…
Computation of electromagnetic fields due to point sources (Hertzian dipoles) in cylindrically stratified media is a classical problem for which analytical expressions of the associated tensor Green's function have been long known. However,…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Superlevel partitioning is combined with a simple relaxation procedure to construct an iterative technique for solving equations of statistical equilibrium. In treating an $N$-level model atom, the technique avoids the $N^{3}$ scaling in…
This paper serves as our first effort to develop a new triangular spectral element method (TSEM) on unstructured meshes, using the rectangle-triangle mapping proposed in the conference note [21]. Here, we provide some new insights into the…