Related papers: A novel formulation of nonlocal electrostatics
The three-dimensional electrostatic field configuration in gas ionization detectors has been simulated using an efficient and precise nearly exact boundary element method (NEBEM) solver set up to solve an integral equation of the first…
We solve the non-local equation ${-e^{-\ell^2\square}\square{\phi}=J}$ for i) static scalar fields in static spacetimes and ii) time-dependent scalar fields in ultrastatic spacetimes. Corresponding equations are rewritten as non-local…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
We propose a nonlocal operator method for solving partial differential equations (PDEs). The nonlocal operator is derived from the Taylor series expansion of the unknown field, and can be regarded as the integral form "equivalent" to the…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
We develop a geometric approach to Poisson electrodynamics, that is, the semi-classical limit of noncommutative $U(1)$ gauge theory. Our framework is based on an integrating symplectic groupoid for the underlying Poisson brackets, which we…
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…
In this work, we introduce Phi-Module, a universal plugin module that enforces Poisson's equation within the message-passing framework to learn electrostatic interactions in a self-supervised manner. Specifically, each atom-wise…
The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element methods, where the latter is attractive due to…
A new protocol for linearization of the Poisson-Boltzmann equation is proposed and the resultant electrostatic equation coincides formally with the Debye-Huckel equation, the solution of which is well known for many electrostatic problems.…
In this paper, we develop a domain decomposition method for the nonlinear Poisson-Boltzmann equation based on a solvent-excluded surface widely used in computational chemistry. The model relies on a nonlinear equation defined in…
The particles of electrorheological fluids can be modelled as dielectric spheres (DS) immersed in a continuum dielectric. When an external field is applied, polarization charges are induced on the surfaces of the spheres and can be…
The energy functional, the governing partial differential equation(s) (PDE), and the boundary conditions need to be consistent with each other in a modeling system. In electrolyte solution study, people usually use a free energy form of an…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
Nonlocal material response distinctively changes the optical properties of nano-plasmonic scatterers and waveguides. It is described by the nonlocal hydrodynamic Drude model, which -- in frequency domain -- is given by a coupled system of…
We provide a closed Poisson algebra involving the Ragnisco--Bruschi generalization of peakon dynamics in the Camassa--Holm shallow-water equation. This algebra is generated by three independent matrices. From this presentation, we propose a…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…