Related papers: Weighted-density functionals for cavity formation …
In fundamental-measure theories the bulk excess free-energy density of a hard-sphere fluid mixture is assumed to depend on the partial number densities ${\rho_i}$ only through the four scaled-particle-theory variables ${\xi_\alpha}$, i.e.,…
We study the steady state response of a dilute monovalent electrolyte solution to an external source with a constant relative velocity with respect to the fluid. The source is taken as a combination of three perturbations: an external force…
The effective surface approximation is extended accounting for derivatives of the symmetry energy density per particle. Using the analytical isovector surface energy constants within the Fermi-liquid droplet model, one obtains energies and…
Plasmonics is a rapid growing field, which has enabled both fundamental science and inventions of various quantum optoelectronic devices. An accurate and efficient method to calculate the optical response of metallic structures with feature…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditionally performed by collecting histograms, with each discrete…
This article presents stability and convergence analyses of subgrid multiscale stabilized finite element formulation of non-Newtonian power-law fluid flow model strongly coupled with variable coefficients Advection-Diffusion-Reaction…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
We present a theory for the equilibrium structure of polyelectrolyte solutions. The main element is a simple, new optimization scheme that allows theories such as the random phase approximation (RPA) to handle the harsh repulsive forces…
Despite the importance of ligand dissociation energies for computational chemistry, obtaining accurate ab initio reference data is difficult and density-functional methods of uncertain reliability are chosen for feasibility reasons. Here,…
We present a systematic theory of dissipation in finite Fermi systems like nuclei and metallic clusters. This theory is based on the application of semiclassical methods and random matrix theory to linear response of many-body systems. The…
We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The new method, SALTER, builds on the…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
The modeling of coupled fluid transport and deformation in a porous medium is essential to predict the various geomechanical process such as CO2 sequestration, hydraulic fracturing, and so on. Current applications of interest, for instance,…
We develop of a field-theoretic approach for the treatment of both the non-local and the non-linear response of structured liquid dielectrics. Our systems of interest are composed of dipolar solvent molecules and simple salt cations and…
In this paper we employ all-electron \textit{ab-initio} time-dependent density functional theory based method to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of sodium atom clusters…
We propose a novel phase-field model for solute precipitation and dissolution in liquid solutions. Unlike in previous studies with similar scope, in our model the two non-linear coupled governing equations of the problem, which deliver the…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…