Related papers: On "the complete basis set limit" and plane-wave m…
We present a new technique aimed at preventing plane-wave based total energy and stress calculations from the effect of abrupt changes in basis set size. This s cheme relies on the interpolation of energy as a function of the number of…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…
Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…
We develop a modal method that solves Maxwell's equations in the presence of the linearized hydrodynamic correction. Using this approach, it is now possible to calculate the full diffraction for structures with period of the order of the…
We establish the full justification of a "Whitham-Green-Naghdi" system modeling the propagation of surface gravity waves with bathymetry in the shallow water regime. It is an asymptotic model of the water waves equations with the same…
We derive and analyse well-posed boundary conditions for the linear shallow water wave equation. The analysis is based on the energy method and it identifies the number, location and form of the boundary conditions so that the initial…
In this paper, theoretical and numerical studies of perfect/nearly-perfect conversion of a plane wave into a surface wave are presented. The problem of determining the electromagnetic properties of an inhomogeneous lossless boundary which…
The shallow water equations (SWE) are a widely used model for the propagation of surface waves on the oceans. We consider the problem of optimally determining the initial conditions for the one-dimensional SWE in an unbounded domain from a…
To analyze seismic wave propagation in geological structures, it is possible to consider various numerical approaches: the finite difference method, the spectral element method, the boundary element method, the finite element method, the…
We retrieved the total content of the atmospheric water vapor (or Integrated Water Vapor, IWV) from extensive sets of photometric data obtained since 1995 at Lindenberg Meteorological Observatory with star and sun photometers. Different…
Accurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the convergence settings of electronic structure calculations…
Many-body perturbation theory within the G$_0$W$_0$ approximation is used to determine molecular orbital level alignment at a liquid water/Pt(111) interface generated through $ab~ initio$ molecular dynamics. Molecular orbital energy levels…
We consider a control system describing the interaction of water waves with a partially immersed rigid body constraint to move only in the vertical direction. The fluid is modeled by the shallow water equations. The control signal is a…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
We investigate gas transfer processes occurring at the air-water interface of progressive water waves using high-fidelity numerical simulations. Waves with varying initial steepness, including regular wave patterns, mild spilling and…
This work is directed towards investigating the fate of three-dimensional long perturbation waves in a plane incompressible wake. The analysis is posed as an initial-value problem in space. More specifically, input is made at an initial…
We consider a linear system that consists of a linear wave equation on a horizontal hypersurface and a parabolic equation in the half space below. The model describes longitudinal elastic waves in organic monolayers at the water-air…