Related papers: Polarizable molecular interactions in condensed ph…
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…
Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
Because of the potentially large number of important applications of nonlinear optics, researchers have expended a great deal of effort to optimize the second-order molecular nonlinear-optical response, called the hyperpolarizability. The…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
We derive an effective Hamiltonian for the ionic Hubbard model at half filling, extended to include nearest-neighbor repulsion. Using a spin-particle transformation, the effective model is mapped onto simple spin-1 models in two particular…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…
We study the ionic equilibria and interactions of neutral semi-permeable spherical shells immersed in electrolyte solutions, including polyions. Although the shells are uncharged, only one type of ions of the electrolyte can permeate them,…
The spectrum of an exactly solvable non-relativistic system of a charged particle interacting with a quantized electromagnetic mode is studied with various polarizations. Quasiparticle dispersion relations can be derived from the…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We investigate numerically and on the scaling level the adsorption of a charged colloid on an oppositely charged flexible membrane. We show that the long ranged character of the electrostatic interaction leads to a wrapping reentrance of…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
We study the occurrence of factorization in polarized and unpolarized observables in coincidence quasi-elastic electron scattering. Starting with the relativistic distorted wave impulse approximation, we reformulate the effective momentum…
Ewald-parameter dependence of Coulomb interaction in ionic crystals was studied using a point-charge model. In the presence of the long-range interaction, the ion configuration breaks spherical symmetry of local potential and charge at each…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
We describe arrangements of ions capable of producing short-range attractive interactions between pairs of charged colloidal spheres in the low temperature strongly correlated limit. For particles of radius $R$ with bare charge $Z$ and…
Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel…
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…