Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2023
|
| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2309.06862 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Inhaltsangabe:
- In this paper, we develop a domain decomposition method for the nonlinear Poisson-Boltzmann equation based on a solvent-excluded surface widely used in computational chemistry. The model relies on a nonlinear equation defined in $\mathbb{R}^3$ with a space-dependent dielectric permittivity and an ion-exclusion function that accounts for steric effects. Potential theory arguments transform the nonlinear 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. The main novelty of the proposed method is the introduction of a hybrid linear-nonlinear solver used to solve the equation. A series of numerical experiments are presented to test the method and show the importance of the nonlinear model.