Related papers: A nonlocal and nonlinear implicit electrolyte mode…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions…
This work presents a finite element method for a modified Poisson-Nernst-Planck/Navier-Stokes (PNP/NS) model under the mechanical equilibrium, developed for compressible electrolytes. Another key contribution of this work is the reduction…
We consider a diffuse interface model for an incompressible isothermal mixture of two viscous Newtonian fluids with different densities in a bounded domain in two or three space dimensions. The model is the nonlocal version of the one…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
The conductivity of strong electrolytes increases under high electric fields, a nonlinear response known as the first Wien effect. Here, using molecular dynamics simulations we show that this increase is almost suppressed in moderately…
We consider equilibrium statistical mechanics of a simplified model for the ideal conductor electrode in an interface contact with a classical semi-infinite electrolyte, modeled by the two-dimensional Coulomb gas of pointlike $\pm$ unit…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
We derived here in a systematic way, and for a large class of scaling regimes, asymptotic models for the propagation of internal waves at the interface between two layers of immiscible fluids of different densities, under the rigid lid…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
The AGBNP2 implicit solvent model, an evolution of the Analytical Generalized Born plus Non-Polar (AGBNP) model we have previously reported, is presented with the aim of modeling hydration effects beyond those described by conventional…
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to the class of systems in their fit set (typically organic…
The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry and molecular biology. This becomes possible in the framework of nonlocal electrostatics, for which we propose…
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…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…