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

Benjamin Stamm; Eric Cancès; Filippo Lipparini; Yvon Maday

doi:10.1063/1.4940136

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

Benjamin Stamm
, Eric Cancès
, Filippo Lipparini
, Yvon Maday

Sorbonne Université
CNRS
Johannes Gutenberg University
Women and Infants Hospital of Rhode Island-Warren Alpert Medical School of Brown University
Institut Universitaire de France

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

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.

langue originale	Anglais
Numéro d'article	054101
journal	Journal of Chemical Physics
Volume	144
Numéro de publication	5
Les DOIs	https://doi.org/10.1063/1.4940136
état	Publié - 7 févr. 2016

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10.1063/1.4940136

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title = "A new discretization for the polarizable continuum model within the domain decomposition paradigm",

abstract = "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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AB - 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.

UR - https://www.scopus.com/pages/publications/84957836970

U2 - 10.1063/1.4940136

DO - 10.1063/1.4940136

M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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

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