Random batch Quasi-Ewald method for the simulations of charged particles under dielectric confinement
ORAL
Abstract
Quasi-2D charged systems are attracting much attention because of their potential in future nanodevices.
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.
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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Publication: Gao X, Gan Z. Broken Symmetries in Quasi-2D Charged Systems via Dielectric Confinement[J]. arXiv preprint arXiv:2207.04687, 2022.
Presenters
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Xuanzhao Gao
Hongkong University of Science and Techonology
Authors
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Xuanzhao Gao
Hongkong University of Science and Techonology