Related papers: Convergence Analysis of the Wolf Method for Coulom…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite real- and Fourier-space lattice sums in…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
This paper compares the Wolf method to the shifted forces (SF) method for efficient computer simulation of isotropic systems interacting via Coulomb forces, taking results from the Ewald summation method as representing the true behavior.…
I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an…
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an effective electric field. Here, we investigate how thermally…
The evaluation of the interaction between objects arranged on a lattice requires the computation of lattice sums. A scenario frequently encountered are systems governed by the Helmholtz equation in the context of electromagnetic scattering…
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into $N^3$ sub-cubes and doing the sums results in slow convergence…
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore…
In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…
Ewald summation is an important technique used to deal with long-range Coulomb interaction. While it is widely used in simulations of molecules and solid state materials, many important results are dispersed in literature and their…
Ewald summation is an efficient method for computing the periodic sums that appear when considering the Green's functions of Stokes flow together with periodic boundary conditions. We show how Ewald summation, and accompanying truncation…
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…
The potential energy of a static charge distribution on a lattice is rigorously computed in the standard compact quantum electrodynamic model. The method used follows closely that of Weyl for ordinary quantum electrodynamics in continuous…
An effective field theory exists describing a very large class of biophysically interesting Coulomb gas systems: the lowest order (mean-field) version of this theory takes the form of a generalized Poisson-Boltzmann theory. Interaction…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
The proton-proton fusion rate is calculated at low energy in a lattice effective field theory (EFT) formulation. The strong and the Coulomb interactions are treated non-perturbatively at leading order in the EFT. The lattice results are…
We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged…
Lattice Boltzmann methods are numerical schemes derived as a kinetic approximation of an underlying lattice gas. A numerical convergence theory for nonlinear convective-diffusive lattice Boltzmann methods is established. Convergence,…