Related papers: Accurate water properties from an efficient ab-ini…
The moist shallow water equations offer a promising route for advancing understanding of the coupling of physical parametrisations and dynamics in numerical atmospheric models, an issue known as 'physics-dynamics coupling'. Without moist…
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…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
In this short note, we derive a system of two nonlocal equations for the water-wave problem following the work of [AFM06]. Specifically, we consider a fluid with a one-dimensional free surface for an irrotational fluid both with, and…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
The amount of water present in soil is measured in terms of a parameter commonly referred to as Volumetric Water Content (VWC) and is used for determining the field capacity of any soil. It is an important parameter accounting for ensuring…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
We consider the two-dimensional water wave problem in the case where the free interface of the fluid meets a vertical wall at a possibly non-right angle; and where the free interface can be non-$C^1$ with angled crests. We assume that the…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of…
Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such quantities can be difficult to compute reliably in strongly…
We derive rigorously from the water waves equations new irrotational shallow water models for the propagation of surface waves in the case of uneven topography in horizontal dimensions one and two. The systems are made to capture the…
Shallow water equations are extensively considered in the domains of oceans, atmospheric modelling, and engineering research (Franca et al., 2022), which play significant roles in floods and tsunami governance. Nonetheless, the accurate…
In this work, we characterize the water absorption properties of selected porous materials through a combined approach that integrates laboratory experiments and mathematical modeling. Specifically, experimental data from imbibition tests…
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
We report first principle results for nuclear structure and optical responses of high pressure liquid hydrogen along two isotherms in the region of molecular dissociation. We employ Density Functional Theory with the vdW-DF approximation…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
We solve the Einstein constraint equations for a first-order causal viscous relativistic hydrodynamic theory in the case of a conformal fluid. For such a theory, a direct application of the conformal method does not lead to a decoupling of…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…