A new discretization for the polarizable continuum model within the domain decomposition paradigm

Benjamin Stamm (1) , Eric Cancès (2, 3) , Filippo Lipparini (4, 5, 6) , Yvon Maday (7, 6)

1 CCSE - Center for Computational Engineering Science [Aachen]
2 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
3 MATHERIALS - MATHematics for MatERIALS
4 ISCD - Institut des Sciences du Calcul et des Données
5 LCT - Laboratoire de chimie théorique
6 LJLL - Laboratoire Jacques-Louis Lions
7 DAM - Division of Applied Mathematics

We present a new algorithm to solve the polarizable continuum model equation in a framework compatible with the strategy previously developed by us for the conductor-like screening model based on Schwarz’s domain decomposition method (ddCOSMO). The new discretization is systematically improvable and is fully consistent with ddCOSMO so that it reproduces ddCOSMO results for large dielectric constants.

Domaines: Equations aux dérivées partielles [math.AP]

Benjamin Stamm, Eric Cancès, Filippo Lipparini, Yvon Maday. A new discretization for the polarizable continuum model within the domain decomposition paradigm. Journal of Chemical Physics, 2016, 144 (5), ⟨10.1063/1.4940136⟩. ⟨hal-01435973⟩