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发表时间:2018-11-19 阅读次数:181次
报告题目: A Domain Decomposition Method for the Poisson-Boltzmann Solvation Models in Quantum Chemistry
报 告 人:Chaoyu Quan
报告人所在单位:LJLL, UPMC Paris 6
报告日期:2018-11-19 星期一
报告时间:16:00-17:00
报告地点:光华东主楼1801
  
报告摘要:

 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.

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本年度学院报告总序号:241

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