Related papers: Electronic structure methods: Augmented Waves, Pse…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
Electromagnetic structure (EMS) design plays a critical role in developing advanced antennas and materials, but remains challenging due to high-dimensional design spaces and expensive evaluations. While existing methods commonly employ…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
We introduce a basis set consisting of three-dimensional Deslauriers--Dubuc wavelets and solve numerically the Schr\"odinger equations of H and He atoms and molecules $\mathrm{H}_2$, $\mathrm{H}_2^+$, and $\mathrm{LiH}$ with HF and DFT…
Electron acoustic waves (EAWs) are nonlinear plasma modes characterized by electron trapping, which suppresses the usual Landau damping. Despite being predicted in the 1990s, their excitation and decay mechanisms remain a subject of active…
We develop structure-preserving numerical methods for the Serre-Green-Naghdi equations, a model for weakly dispersive free-surface waves. We consider both the classical form, requiring the inversion of a non-linear elliptic operator, and a…
We extend the conforming virtual element method to the numerical resolution of eigenvalue problems with potential terms on a polytopal mesh. An important application is that of the Schrodinger equation with a pseudopotential term. This…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Two combined numerical methods for solving semilinear differential-algebraic equations (DAEs) are obtained and their convergence is proved. The comparative analysis of these methods is carried out and conclusions about the effectiveness of…
Enhancement of thermal conductivity via surface electromagnetic waves (SEWs) supported in nanostructures has recently drawn attention as a remedy for issues raised due to the reduction of thermal conductivity in nanoscale confinement. Among…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
Piezoelectric surface acoustic waves (SAWs) are powerful for investigating and controlling elementary and collective excitations in condensed matter. In semiconductor two-dimensional electron systems SAWs have been used to reveal the…
Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
Extracorporeal Shock Wave Therapy (ESWT) is a noninvasive treatment for a variety of musculoskeletal ailments. A shock wave is generated in water and then focused using an acoustic lens or reflector so the energy of the wave is concentrated…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
A great deal of theoretical and experimental efforts have been devoted in the last decades to the study of long-wavelength photodetection mechanisms in field-effect transistors hosting two-dimensional (2D) electron systems. A particularly…
This paper introduces multidimensional algorithms for simulating multiphase flows, leveraging the wave structure of the Euler equations in characteristic space and the physical properties of variables in physical space. The algorithm…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…