Related papers: Polarization effects on the dielectric properties …
The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten AgI at 923 K using a polarizable ion model. This model is based on a rigid ion potential, to which the many body interactions…
Three different models of AgI are studied by molecular dynamics simulations. The first one is the rigid ion model (RIM) with the effective pair potential of the Vashishta and Rahman form and the parameterization proposed by Shimojo and…
Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for…
A simplified model for a collective dynamics in ionic melts is proposed for the description of optic-like excitations. Within a polarization model of ionic melt the analytical expressions for optic and relaxation dipole modes are obtained.…
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the…
The effect of the dipole polarization on the quantum dipole dipole interaction near an Ag nanosphere (ANS) is investigated. A theoretical formalism in terms of classical Green function is developed for the transfer rate and the potential…
The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
We extend the semiclassical two-step model [Phys. Rev. A 94, 013415 (2016)] to include a multielectron polarization-induced dipole potential. Using this model we investigate the imprints of multielectron effects in the momentum…
We investigate the effects of the multielectron polarization of the ion described by the induced dipole potential in photoelectron momentum distributions produced in ionization of the CO molecule by a strong laser field. We present results…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
In heavy atoms and ions, nuclear structure effects are significantly enhanced due to the overlap of the electron wave functions with the nucleus. This overlap rapidly increases with the nuclear charge $Z$. We study the energy level shifts…