Speaker
Description
The conductor-like screening model or COSMO model is used for computing the electrostatic interaction between a solvent and a particular solute molecule. Mathematically this involves solving a Laplace boundary value problem on a domain with a large number of intersecting balls. We proposed to solve this problem more efficiently by employing a numerical method based on Schwarz's domain decomposition method. The purpose of our work is to investigate the methodology, set up a theoretical foundation of the approach, and study the convergence behavior for the inexact ddCOSMO method. In inexact ddCOSMO, we solve the sub-problems approximately using a finite number of spherical harmonics. We focus on deriving error bounds and studying the dependence of the error on the iteration number of the Schwarz algorithm and the number of spherical harmonics used. Our analysis tackles challenges beyond classical domain decomposition theory as we lose the trace value zero of the solution due to the inexactness.
