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.

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

LIPPARINI, FILIPPO;
2016-01-01

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.
2016
Stamm, Benjamin; Cancã¨s, Eric; Lipparini, Filippo; Maday, Yvon
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/872914
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