A domain decomposition method for the polarizable continuum model based on the solvent excluded surface

Abstract

In this paper, an efficient solver for the polarizable continuum model in quantum chemistry is developed which takes the solvent excluded surface (the smooth molecular surface) as the solute–solvent boundary. This model requires to solve a generalized Poisson (GP) equation defined in [Formula: see text] with a space-dependent dielectric permittivity function. First, the original GP-equation is transformed into a system of two coupled equations defined in a bounded domain. Then, this domain is decomposed into overlapping balls and the Schwarz domain decomposition method is used. This method involves a direct Laplace solver and an efficient GP-solver to solve the local sub-equations in balls. For each solver, the spherical harmonics are used as basis functions in the angular direction of the spherical coordinate system. A series of numerical experiments are presented to test the performance of this method.