6533b856fe1ef96bd12b30eb

RESEARCH PRODUCT

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

Benjamin StammEric CancèsYvon MadayFilippo Lipparini

subject

Physics and Astronomy (all); Physical and Theoretical Chemistry010304 chemical physicsDiscretizationChemistrySolvationGeneral Physics and AstronomyDomain decomposition methodsDielectric010402 general chemistry01 natural sciencesPolarizable continuum model0104 chemical sciencesComputational physicsPhysics and Astronomy (all)0103 physical sciences[MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP]Statistical physicsPhysical and Theoretical ChemistrySolvent effects

description

International audience; 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.

yearjournalcountryeditionlanguage
2016-02-07
10.1063/1.4940136https://hal.science/hal-01435973