Convexity and stiffness in energy functions for electrostatic simulations
Statistical Mechanics
2015-01-12 v1
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 Deby-H\"uckel 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.
Cite
@article{arxiv.1501.02210,
title = {Convexity and stiffness in energy functions for electrostatic simulations},
author = {Justine S. Pujos and A. C. Maggs},
journal= {arXiv preprint arXiv:1501.02210},
year = {2015}
}
Comments
10 pages, 6 figures