TY - JOUR
T1 - Harmonic Surface Mapping Algorithm for Electrostatic Potentials in an Atomistic/Continuum Hybrid Model for Electrolyte Solutions
AU - Fu , Jing
AU - Gan , Zecheng
JO - Communications in Computational Physics
VL - 2
SP - 571
EP - 587
PY - 2020
DA - 2020/12
SN - 29
DO - http://doi.org/10.4208/cicp.OA-2020-0002
UR - https://global-sci.org/intro/article_detail/cicp/18474.html
KW - Multi-scale modeling, linearized Poisson-Boltzmann equation, Green's function, Harmonic surface mapping, image charges.
AB - <p style="text-align: justify;">Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale
model of electrolytes which combines the strengths of atomistic/continuum electrolyte
representations, a harmonic surface mapping algorithm is developed for fast and accurate evaluation of the electrostatic reaction potentials. Our method reformulates the
reaction potential into a sum of image charges for the near-field, and a charge density
on an auxiliary spherical surface for the far-field, which can be further discretized into
point charges. Fast multipole method is used to accelerate the pairwise Coulomb summation. The accuracy and efficiency of our algorithm, as well as the choice of relevant
numerical parameters are demonstrated in detail. As a concrete example, for charges
close to the dielectric interface, our method can improve the accuracy by two orders of
magnitudes compared to the Kirkwood series expansion method.</p>