Related papers: Dielectric continuum methods for quantum chemistry
A versatile and efficient variational approach is developed to solve in- and out-of-equilibrium problems of generic quantum spin-impurity systems. Employing the discrete symmetry hidden in spin-impurity models, we present a new canonical…
In this paper, a review on dielectric mixtures and the importance of the numerical simulations of dielectric mixtures are presented. It stresses on the interfacial polarization observed in mixtures. It is shown that this polarization can…
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…
Electrostatic correlations and fluctuations in ionic systems can be described within an extended Poisson-Boltzmann theory using a Gaussian variational form. The resulting equations are challenging to solve because they require the solution…
In this paper, we present an analytical solution to nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key steps: (1) re-formulating the PDE problem using…
In this work we show how to complete some Hamilton-Jacobi solutions of linear, nonconservative classical oscillatory systems which appeared in the literature and we extend these complete solutions to the quantum mechanical case. In…
A variational approach is used to develop a robust numerical procedure for solving the nonlinear Poisson-Boltzmann equation. Following Maggs et al., we construct an appropriate constrained free energy functional, such that its…
We present two methods for solving the electrostatics of point charges and multipoles on the surface of a sphere, \textit{i.e.} in the space $\mathcal{S}_{2}$, with applications to numerical simulations of two-dimensional polar fluids. In…
This paper presents a model of coagulation in electrolyte solutions. In this paper, the coagulation process is modeled according to DLVO-theory, which is an atomistic theory. On the other hand, we describe the dynamics in the electrolyte…
We analyze the simplest problem of electrochemical relaxation in more than one dimension - the response of an uncharged, ideally polarizable metallic sphere (or cylinder) in a symmetric, binary electrolyte to a uniform electric field. In…
Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's microscopic structure. From the…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized Poisson Boltzmann equation, for molecules represented as non-overlapping spherical cavities.…
This is a didactic review of spectral and dynamical properties of atoms and molecules at energies below the ionization threshold, the focus being on recent work in which the author was involved. As far as possible, the results are described…
We give an overview of the theoretical description of nuclear reactions involving weakly-bound nuclei. Some of the more widespread reaction formalisms employed in the analysis of these reactions are briefly introduced, including various…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
In our recent work [H. Zhang, F.X. Trias, A. Oliva, D. Yang, Y. Tan, Y. Sheng. PIBM: Particulate immersed boundary method for fluid-particle interaction problems. Powder Technology. 272(2015), 1-13.], a particulate immersed boundary method…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
We provide a rigorous justification of the semiclassical quasi-neutral and the quantum many-body limits to the isothermal Euler equations. We consider the nonlinear Schr\"{o}dinger-Poisson-Boltzmann system under a quasi-neutral scaling and…
A variety of electrostatic phenomena, including the structure of electric double layers and the aggregation of charged colloids and proteins, are affected by nonuniform electric permittivity. These effects are frequently ignored in…