Related papers: On "the complete basis set limit" and plane-wave m…
We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
Understanding how submerged vegetation modifies the water surface is crucial for modeling momentum exchange between shallow waters and the atmosphere. In particular, quantifying its impact on the equivalent aerodynamic roughness of the…
A new description for highly nonlinear potential water waves is suggested, where weak 3D effects are included as small corrections to exact 2D equations written in conformal variables. Contrary to the traditional approach, a small parameter…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…
This paper considers two-dimensional stably stratified steady periodic gravity water waves with surface profiles monotonic between crests and troughs. We provide sufficient conditions under which such waves are necessarily symmetric. This…
Bloch wavefunctions are used to derive dispersion relations for water wave propagation in the presence of an infinite array of periodically arranged surface scatterers. For one dimensional periodicity (stripes), band gaps for wavevectors in…
The plasma-liquid interaction is an important issue in plasma technology. The simulation of discharge in spherical bubbles in the water that produced plasma-activated water (PAW) is investigated using finite element methods (FEM) for a…
A compact and efficient numerical method is described for studying plane flows of an ideal fluid with a smooth free boundary over a curved and nonuniformly moving bottom. Exact equations of motion in terms of the so-called conformal…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
A new wave energy device features a submerged ballasted air bag connected at the top to a rigid float. Under wave action, the bag expands and contracts, creating a reciprocating air flow through a turbine between the bag and another volume…
In 1967, Whitham proposed a simplified surface water-wave model which combined the full linear dispersion relation of the full Euler equations with a weakly linear approximation. The equation he postulated which is now called the Whitham…
We study free surface water waves in a 2-D symmetric triangular channel with sides that have a 45o slope. We develop models for small amplitude nonlinear waves, extending earlier studies that have considered the linearized problem. We see…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
We investigate the morphology and energetics of a self-associating model cationic surfactant in water using coarse-grained molecular dynamics simulations. We develop an algorithm to track micelles contours and quantify various…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
The objective of this three-part work is to formulate and rigorously analyse a number of reduced mathematical models that are nevertheless capable of describing the hydrology at the scale of a river basin (i.e. catchment). Coupled surface…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…