Error analysis for a potential problem on locally refined grids

Abstract

For the simulation of biomolecular systems in an aqueous solvent a continuum model is often used for the solvent. The accurate evaluation of the so-called solvation energy coming from the electrostatic interaction between the solute and the surrounding water molecules is the main issue in this paper. In these simulations, we deal with a potential problem with jumping coefficients and with a known boundary condition at infinity. One of the advanced ways to solve the problem is to use a multigrid method on locally refined grids around the solute molecule. In this paper, we focus on the error analysis of the numerical solution and the numerical solvation energy obtained on the locally refined grids. Based on a rigorous error analysis via a discrete approximation of the Greens function, we show how to construct the composite grid, to discretize the discontinuity of the diffusion coefficient and to interpolate the solutions at interfaces between the fine and coarse grids. The error analysis developed is confirmed by numerical experiments.