Related papers: Ab-initio calculation method for charged slab syst…
We report on a lattice calculation demonstrating a novel new method to extract the electric polarizability of charged pseudo-scalar mesons by analyzing two point correlation functions computed in classical background electric fields.
Based on Gauss's law for the electric field, new integral formulas are deduced. Although the applications are not limited within the physics realm, an application is also presented, for the sake of practicability, specifically in the area…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
Recently, Gaussian Splatting (GS) has received a lot of attention in surface reconstruction. However, while 3D objects can be of complex and diverse shapes in the real world, existing GS-based methods only limitedly use a single type of…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
An integral equation-based approach for the design of dual band stacked metasurfaces which are invariant in one-dimension is presented. The stacked metasurface will generate collimated beams at desired angles in each band upon reflection.…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Thin-film solar cells that are considered as the second generation of solar cells are known for their low cost and acceptable efficiency. In this technology, semiconductor layers with a thickness of micrometer are deposited on thick enough…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
General positivity constraints linking various powers of observables in energy eigenstates can be used to sharply locate acceptable regions for the energy eigenvalues, provided that efficient recursive methods are available to calculate the…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
Recent progress in the investigations of the charge role in semiconductor surfaces is reviewed.
This paper introduces simple analytical formulas for the grid impedance of electrically dense arrays of square patches and for the surface impedance of high-impedance surfaces based on the dense arrays of metal strips or square patches over…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…