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
Centre national de la recherche scientifique
Johannes Gutenberg University
Women and Infants Hospital of Rhode Island-Warren Alpert Medical School of Brown University
Institut Universitaire de France

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	054101
Journal	Journal of Chemical Physics
Volume	144
Issue number	5
DOIs	https://doi.org/10.1063/1.4940136
Publication status	Published - 7 Feb 2016

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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.

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

Abstract

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