title: Convexity and Stiffness in Energy Functions for Electrostatic Simulations.
abstract: We study the properties of convex functionals which have been proposed for the simulation of charged molecular systems within the Poisson-Boltzmann approximation. We consider the extent to which the functionals reproduce the true fluctuations of electrolytes and thus the one-loop correction to mean field theory-including the Debye-Hückel correction to the free energy of ionic solutions. We also compare the functionals for use in numerical optimization of a mean field model of a charged polymer and show that different functionals have very different stiffnesses leading to substantial differences in accuracy and speed.
authors.affiliation: Laboratoire PCT, Gulliver CNRS-ESPCI UMR 7083 , 10 rue Vauquelin, 75231 Paris Cedex 05, France.
authors.forename: Justine S
authors.initials: JS
authors.lastname: Pujos
authors.affiliation: Laboratoire PCT, Gulliver CNRS-ESPCI UMR 7083 , 10 rue Vauquelin, 75231 Paris Cedex 05, France.
authors.forename: A C
authors.initials: AC
authors.lastname: Maggs