A Domain Decomposition Method for the Poisson–Boltzmann Solvation Model in Quantum Chemistry
计算数学学术报告
报告题目(Title)：A Domain Decomposition Method for the Poisson–Boltzmann Solvation Model in Quantum Chemistry
报告人(Speaker)：权超禹 （南方科技大学）
地点(Place)：教八410
时间(Time)：2019年11月18日 13:30
邀请人(Inviter)：陈华杰
报告摘要
A particular domain decomposition method, called ddLPB, is developed for solving the Poisson–Boltzmann solvation model in quantum chemistry. In this method, the domain (solute molecule) is decomposed into (atomic) balls and the global Poisson–Boltzmann equation is transformed into a system of coupled subequations restricted in these balls. As a consequence, each local subequation can be solved explicitly, using the Galerkin spectral method with spherical harmonics as basis functions. Based on the local solvers, the coupling conditions among the subequations are then discretized, which derives a global linear system that can be solved by linear solvers. A series of numerical experiments will be presented to show the robustness and the efficiency of this new method.
