Related papers: First-principles density-functional calculations u…

We study the propagation and scattering of electromagnetic waves by random arrays of dipolar cylinders in a uniform medium. A set of self-consistent equations, incorporating all orders of multiple scattering of the electromagnetic waves, is…

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…

Approximation/interpolation from spaces of positive definite or conditionally positive definite kernels is an increasingly popular tool for the analysis and synthesis of scattered data, and is central to many meshless methods. For a set of…

For given computational resources, the accuracy of plasma simulations using particles is mainly held back by the noise due to limited statistical sampling in the reconstruction of the particle distribution function. A method based on…

We analytically compute a localization criterion in double scattering approximation for a set of dielectric spheres or perfectly conducting disks uniformly distributed in a spatial volume which can be either spherical or layered. For every…

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…

Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of potentials, which are in close connection to many recent…

We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…

The space-time focusing of a (continuous) succession of localized X-shaped pulses is obtained by suitably integrating over their speed, i.e., over their axicon angle, thus generalizing a previous (discrete) approach. First, new Superluminal…

The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…

We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…

In recent years, the problem of the production of localized waves has been analyzed in various ways, from both a theoretical and a practical point of view. We present here a way in which to construct a suitable experimental set-up, so as to…

Density-based clustering methodology has been widely considered in the statistical literature for classifying Euclidean observations. However, this approach has not been contemplated for directional data yet. In this work, directional…

We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…

Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…

We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…

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…

In this paper we set forth new exact analytical Superluminal localized solutions to the wave equation for arbitrary frequencies and adjustable bandwidth. The formulation presented here is rather simple, and its results can be expressed in…

A phenomenological level density model that has different level density parameter sets for the state densities of the deformed and the spherical states, and the optimization of the parameters using experimental data of the average s-wave…

Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all…