A Domain Decomposition Method for the Poisson-Boltzmann Solvation Models in Quantum Chemistry

 A new domain decomposition method, called the ddLPB, has been developed for solving the Poisson-Boltzmann (PB) solvation models. In this method, the domain (solutemolecule) is decomposed into (atomic) balls and then the global problem is transformed into a system of coupled subproblems restricted in these balls. As a consequence, each local subproblem can be solved explicitly, using the spectral method with the spherical harmonics as basis functions. Based on this, a global linear system is obtained by discretizing the coupling conditions. A series of numerical experiments will be presented, to show the robustness and the efficiency of this method.

海报