A new discretization for the polarizable continuum model within the domain decomposition paradigm - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2016

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

Résumé

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.
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Dates et versions

hal-01435973 , version 1 (16-01-2017)

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