Related papers: On "the complete basis set limit" and plane-wave m…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…
The coupled motion is investigated for a mechanical system consisting of water and a body freely floating in it. Water occupies either a half-space or a layer of constant depth into which an infinitely long surface-piercing cylinder is…
The coupled motion is investigated for a mechanical system consisting of water and a body freely floating in it. Water occupies either a half-space or a layer of constant depth into which an infinitely long surface-piercing cylinder is…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
It is demonstrated that a standard coupled-mode theory can successfully describe weakly-nonlinear gravity water waves in Bragg resonance with a periodic one-dimensional topography. Analytical solutions for gap solitons provided by this…
The past decade or so has witnessed a large number of articles about water structure. The most incisive experiments involve radiation with a wavelength compatible with the observed inter-molecular separations found in water, of order $\sim…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
Two-dimensional free-surface potential flows of an ideal fluid over a strongly inhomogeneous bottom are investigated with the help of conformal mappings. Weakly-nonlinear and exact nonlinear equations of motion are derived by the…
An experimental validation of theoretical models of transmission of regular water waves by large arrays of floating disks is presented. The experiments are conducted in a wave basin. The models are based on combined potential-flow and…
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately…
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
The structure of discrete resonances in water-wave turbulence is studied. It is shown that the number of exact 4-wave resonances is huge (hundreds million) even in comparatively small spectral domain when both scale and angle energy…
Here we investigate the propagation and scattering of surface water waves by arrays of bottom-mounted cylindrical steps. Both periodic and random arrangements of the steps are considered. The wave transmission through the arrays is computed…
We investigate symmetry-protected topological water waves within a strategically engineered square lattice system. Thus far, symmetry-protected topological modes in hexagonal systems have primarily been studied in electromagnetism and…
A two-dimensional water wave model based on conformal mapping is presented. The model is exact in the sense that it does not rely on truncated series expansions, nor suffer any numerical diffusion. Additionally, it is computationally highly…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…