Domain decomposition method for Poisson–Boltzmann equations based on Solvent Excluded Surface
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In this paper, we develop a domain-decomposition method for the generalized Poisson-Boltzmann equation based on a solvent-excluded surface which is widely used in computational chemistry. The solver requires to solve a generalized screened Poisson (GSP) equation defined in ℝ^3 with a space-dependent dielectric permittivity and an ion-exclusion function that accounts for Steric effects. Potential theory arguments transform the GSP equation into two-coupled equations defined in a bounded domain. Then, the Schwarz decomposition method is used to formulate local problems by decomposing the cavity into overlapping balls and only solving a set of coupled sub-equations in each ball in which, the spherical harmonics and the Legendre polynomials are used as basis functions in the angular and radial directions. A series of numerical experiments are presented to test the method.
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