Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session TT02: V: Computational Methods for Statistical Mechanics - Advances and Applications
3:30 PM–4:54 PM,
Tuesday, March 21, 2023
Room: Virtual Room 2
Sponsoring
Unit:
DCOMP
Chair: Jingyi Zhuang, Columbia University
Abstract: TT02.00004 : Random batch Quasi-Ewald method for the simulations of charged particles under dielectric confinement
4:06 PM–4:18 PM
Author not Attending
Presenter:
Xuanzhao Gao
(Hongkong University of Science and Techonology)
Author:
Xuanzhao Gao
(Hongkong University of Science and Techonology)
The confined geometry gives rise to new collective phases but also brings great challenges for computational studies, especially in the presence of dielectric boundaries.
We derive an analytic, fast convergent lattice summation formula for the interaction energy/force of dielectric confined charged particles based on a novel Quasi-Ewald splitting strategy, then further achieving O(N) scaling for N-particle simulations via random batch importance sampling in the reciprocal space.
The singularity in the analytical expression is carefully renormalized, thus extending our method to the case of metamaterials confinement, characterized by negative permittivity values.
Accurate simulation results on the phase behavior of electrolytes confined by dielectric substrates are reported to illustrate the attractive performance of our method.
Particularly, new phase behaviors including charge separation and like-charge clustering are observed in the case of metamaterials confinements.
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